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

• ChemBase编号: 597657
• 分子式: C26H27N5O2S
• 平均质量: 473.58988
• 单一同位素质量: 473.18854613
• SMILES: c1(nc2c([nH]1)cccc2)S[C@@H]1C[C@H](N(C1)Cc1ccncc1)C(=O)NCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CNC(=O)[C@@H]1C[C@H](CN1Cc1ccncc1)Sc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C26H27N5O2S/c1-33-24-9-5-2-6-19(24)15-28-25(32)23-14-20(17-31(23)16-18-10-12-27-13-11-18)34-26-29-21-7-3-4-8-22(21)30-26/h2-13,20,23H,14-17H2,1H3,(H,28,32)(H,29,30)/t20-,23+/m1/s1
• InChIKey: PPBLZCGXMYOZFF-OFNKIYASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.43525
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8581191
• LogD (pH = 7.4): 3.2709868
• Log P: 3.4335835
• 摩尔折射率: 134.0421 cm^3
• 极化性: 53.42303 Å^3
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.66
• LOG S: -4.95
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 7