(2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-1-[(3,4-dimethoxyphenyl)methyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 426393
• 分子式: C24H30N4O4S
• 平均质量: 470.5844
• 单一同位素质量: 470.19877646
• SMILES: c1(nc2c([nH]1)cccc2)S[C@@H]1C[C@H](N(C1)Cc1cc(c(cc1)OC)OC)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@H](CN1Cc1ccc(c(c1)OC)OC)Sc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C24H30N4O4S/c1-30-11-10-25-23(29)20-13-17(33-24-26-18-6-4-5-7-19(18)27-24)15-28(20)14-16-8-9-21(31-2)22(12-16)32-3/h4-9,12,17,20H,10-11,13-15H2,1-3H3,(H,25,29)(H,26,27)/t17-,20+/m1/s1
• InChIKey: CLZDZNZWBBXHKL-XLIONFOSSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-1-[(3,4-dimethoxyphenyl)methyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-1-[(3,4-dimethoxyphenyl)methyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
• 别名: (4R)-4-(1H-benzimidazol-2-ylthio)-1-(3,4-dimethoxybenzyl)-N-(2-methoxyethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 10.435221
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.2264363
• LogD (pH = 7.4): 2.583235
• Log P: 2.722136
• 摩尔折射率: 129.0931 cm^3
• 极化性: 51.610123 Å^3
• 极化表面积: 88.71 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.31
• LOG S: -3.68
• 极化表面积: 88.71 Å^2
• 可自由旋转的化学键: 7