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(2S,4S)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-N-methyl-1-[(4-phenylphenyl)methyl]pyrrolidine-2-carboxamide
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ChemBase ID:
340419
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Molecular Formular:
C26H26N4OS
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Molecular Mass:
442.57584
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Monoisotopic Mass:
442.18273247
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SMILES and InChIs
SMILES:
c1(nc2c([nH]1)cccc2)S[C@H]1C[C@H](N(C1)Cc1ccc(c2ccccc2)cc1)C(=O)NC
Canonical SMILES:
CNC(=O)[C@@H]1C[C@@H](CN1Cc1ccc(cc1)c1ccccc1)Sc1nc2c([nH]1)cccc2
InChI:
InChI=1S/C26H26N4OS/c1-27-25(31)24-15-21(32-26-28-22-9-5-6-10-23(22)29-26)17-30(24)16-18-11-13-20(14-12-18)19-7-3-2-4-8-19/h2-14,21,24H,15-17H2,1H3,(H,27,31)(H,28,29)/t21-,24-/m0/s1
InChIKey:
NMOAVIJOZJLISW-URXFXBBRSA-N
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Cite this record
CBID:340419 http://www.chembase.cn/molecule-340419.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S,4S)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-N-methyl-1-[(4-phenylphenyl)methyl]pyrrolidine-2-carboxamide
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IUPAC Traditional name
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(2S,4S)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-N-methyl-1-[(4-phenylphenyl)methyl]pyrrolidine-2-carboxamide
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Synonyms
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(4S)-4-(1H-benzimidazol-2-ylthio)-1-(4-biphenylylmethyl)-N-methyl-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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10.435977
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H Acceptors
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3
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H Donor
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2
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LogD (pH = 5.5)
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2.4931493
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LogD (pH = 7.4)
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4.2211037
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Log P
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4.7316794
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Molar Refractivity
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130.2594 cm3
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Polarizability
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53.25652 Å3
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Polar Surface Area
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61.02 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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H Acceptors
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3
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H Donor
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2
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Log P
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5.24
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LOG S
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-5.57
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Polar Surface Area
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61.02 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent