(2S,4S)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-1-{[4-(benzyloxy)phenyl]methyl}-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 422728
• 分子式: C29H32N4O2S
• 平均质量: 500.65498
• 单一同位素质量: 500.22459728
• SMILES: c1(nc2c([nH]1)cccc2)S[C@H]1C[C@H](N(C1)Cc1ccc(OCc2ccccc2)cc1)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@@H](CN1Cc1ccc(cc1)OCc1ccccc1)Sc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C29H32N4O2S/c1-20(2)30-28(34)27-16-24(36-29-31-25-10-6-7-11-26(25)32-29)18-33(27)17-21-12-14-23(15-13-21)35-19-22-8-4-3-5-9-22/h3-15,20,24,27H,16-19H2,1-2H3,(H,30,34)(H,31,32)/t24-,27-/m0/s1
• InChIKey: SJVNKWSDZYCNFK-IGKIAQTJSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-1-{[4-(benzyloxy)phenyl]methyl}-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-1-{[4-(benzyloxy)phenyl]methyl}-N-isopropylpyrrolidine-2-carboxamide
• 别名: (4S)-4-(1H-benzimidazol-2-ylthio)-1-[4-(benzyloxy)benzyl]-N-isopropyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 10.4355135
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.4817722
• LogD (pH = 7.4): 5.103175
• Log P: 5.4246387
• 摩尔折射率: 145.3664 cm^3
• 极化性: 58.030327 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 5.88
• LOG S: -6.55
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 8