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1-[(2S,4R)-1-[(2,4-dimethylphenyl)methyl]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]pyrrolidine-2-carbonyl]-4-methyl-1,4-diazepane
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ChemBase ID:
321588
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Molecular Formular:
C26H37N5OS
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Molecular Mass:
467.66988
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Monoisotopic Mass:
467.27188183
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SMILES and InChIs
SMILES:
N1([C@H](C(=O)N2CCN(CCC2)C)C[C@@H](Sc2nc(cc(n2)C)C)C1)Cc1c(cc(cc1)C)C
Canonical SMILES:
CN1CCCN(CC1)C(=O)[C@@H]1C[C@H](CN1Cc1ccc(cc1C)C)Sc1nc(C)cc(n1)C
InChI:
InChI=1S/C26H37N5OS/c1-18-7-8-22(19(2)13-18)16-31-17-23(33-26-27-20(3)14-21(4)28-26)15-24(31)25(32)30-10-6-9-29(5)11-12-30/h7-8,13-14,23-24H,6,9-12,15-17H2,1-5H3/t23-,24+/m1/s1
InChIKey:
CPVMRIODKCIWSQ-RPWUZVMVSA-N
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Cite this record
CBID:321588 http://www.chembase.cn/molecule-321588.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-[(2S,4R)-1-[(2,4-dimethylphenyl)methyl]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]pyrrolidine-2-carbonyl]-4-methyl-1,4-diazepane
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IUPAC Traditional name
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1-[(2S,4R)-1-[(2,4-dimethylphenyl)methyl]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]pyrrolidine-2-carbonyl]-4-methyl-1,4-diazepane
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Synonyms
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1-{(4R)-1-(2,4-dimethylbenzyl)-4-[(4,6-dimethyl-2-pyrimidinyl)thio]-L-prolyl}-4-methyl-1,4-diazepane
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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)
H Acceptors
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5
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H Donor
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0
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LogD (pH = 5.5)
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-0.9634113
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LogD (pH = 7.4)
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2.3209043
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Log P
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3.28956
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Molar Refractivity
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138.4273 cm3
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Polarizability
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53.173454 Å3
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Polar Surface Area
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52.57 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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H Acceptors
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5
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H Donor
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0
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Log P
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4.24
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LOG S
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-3.54
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Polar Surface Area
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52.57 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent