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(2S,4S)-1-{[4-(diethylamino)phenyl]methyl}-4-({[4-(methylsulfanyl)phenyl]methyl}amino)-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
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ChemBase ID:
370485
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Molecular Formular:
C30H39N5OS
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Molecular Mass:
517.72856
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Monoisotopic Mass:
517.28753189
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SMILES and InChIs
SMILES:
N1([C@H](C(=O)NCc2cnccc2)C[C@@H](C1)NCc1ccc(SC)cc1)Cc1ccc(N(CC)CC)cc1
Canonical SMILES:
CCN(c1ccc(cc1)CN1C[C@H](C[C@H]1C(=O)NCc1cccnc1)NCc1ccc(cc1)SC)CC
InChI:
InChI=1S/C30H39N5OS/c1-4-34(5-2)27-12-8-24(9-13-27)21-35-22-26(32-19-23-10-14-28(37-3)15-11-23)17-29(35)30(36)33-20-25-7-6-16-31-18-25/h6-16,18,26,29,32H,4-5,17,19-22H2,1-3H3,(H,33,36)/t26-,29-/m0/s1
InChIKey:
OABWYSKJXLBBDA-WNJJXGMVSA-N
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Cite this record
CBID:370485 http://www.chembase.cn/molecule-370485.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S,4S)-1-{[4-(diethylamino)phenyl]methyl}-4-({[4-(methylsulfanyl)phenyl]methyl}amino)-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
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IUPAC Traditional name
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(2S,4S)-1-{[4-(diethylamino)phenyl]methyl}-4-({[4-(methylsulfanyl)phenyl]methyl}amino)-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
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Synonyms
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(4S)-1-[4-(diethylamino)benzyl]-4-{[4-(methylthio)benzyl]amino}-N-(3-pyridinylmethyl)-L-prolinamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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15.061302
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H Acceptors
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5
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H Donor
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2
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LogD (pH = 5.5)
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0.63736653
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LogD (pH = 7.4)
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2.4967883
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Log P
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4.286265
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Molar Refractivity
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156.1935 cm3
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Polarizability
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60.298187 Å3
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Polar Surface Area
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60.5 Å2
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Rotatable Bonds
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12
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Lipinski's Rule of Five
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false
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H Acceptors
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4
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H Donor
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2
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Log P
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4.9
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LOG S
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-5.21
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Polar Surface Area
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60.5 Å2
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Rotatable Bonds
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8
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent