(2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-1-(2,3-dihydro-1H-inden-2-yl)-N-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 434287
• 分子式: C29H30N4O2S
• 平均质量: 498.6391
• 单一同位素质量: 498.20894722
• SMILES: N1([C@H](C(=O)NCc2c(OC)cccc2)C[C@@H](Sc2nc3c([nH]2)cccc3)C1)C1Cc2c(C1)cccc2
• Canonical SMILES: COc1ccccc1CNC(=O)[C@@H]1C[C@H](CN1C1Cc2c(C1)cccc2)Sc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C29H30N4O2S/c1-35-27-13-7-4-10-21(27)17-30-28(34)26-16-23(36-29-31-24-11-5-6-12-25(24)32-29)18-33(26)22-14-19-8-2-3-9-20(19)15-22/h2-13,22-23,26H,14-18H2,1H3,(H,30,34)(H,31,32)/t23-,26+/m1/s1
• InChIKey: KZJWWSQIPPFRQA-BVAGGSTKSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-1-(2,3-dihydro-1H-inden-2-yl)-N-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-1-(2,3-dihydro-1H-inden-2-yl)-N-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
• 别名: (4R)-4-(1H-benzimidazol-2-ylthio)-1-(2,3-dihydro-1H-inden-2-yl)-N-(2-methoxybenzyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 10.437133
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4698303
• LogD (pH = 7.4): 4.2514634
• Log P: 5.0395727
• 摩尔折射率: 143.9338 cm^3
• 极化性: 57.138577 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 5.3
• LOG S: -6.73
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 6