(2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-N-(1-benzothiophen-2-ylmethyl)-1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 339634
• 分子式: C31H30N4O4S2
• 平均质量: 586.7243
• 单一同位素质量: 586.17084746
• SMILES: c1(nc2c([nH]1)cccc2)S[C@@H]1C[C@H](N(Cc2cc3c(c(c2)OC)OCO3)C1)C(=O)N(Cc1sc2c(c1)cccc2)C
• Canonical SMILES: COc1cc(CN2C[C@@H](C[C@H]2C(=O)N(Cc2cc3c(s2)cccc3)C)Sc2nc3c([nH]2)cccc3)cc2c1OCO2
• InChI: InChI=1S/C31H30N4O4S2/c1-34(16-21-13-20-7-3-6-10-28(20)40-21)30(36)25-14-22(41-31-32-23-8-4-5-9-24(23)33-31)17-35(25)15-19-11-26(37-2)29-27(12-19)38-18-39-29/h3-13,22,25H,14-18H2,1-2H3,(H,32,33)/t22-,25+/m1/s1
• InChIKey: SEVCQJMQYBWJCS-RDGATRHJSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-N-(1-benzothiophen-2-ylmethyl)-1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-N-(1-benzothiophen-2-ylmethyl)-1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-N-methylpyrrolidine-2-carboxamide
• 别名: (4R)-4-(1H-benzimidazol-2-ylthio)-N-(1-benzothien-2-ylmethyl)-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 10.435181
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.1957517
• LogD (pH = 7.4): 5.412842
• Log P: 5.5066295
• 摩尔折射率: 159.9868 cm^3
• 极化性: 64.78377 Å^3
• 极化表面积: 79.92 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 6.07
• LOG S: -6.34
• 极化表面积: 79.92 Å^2
• 可自由旋转的化学键: 7