methyl 4-{[(2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-2-(dimethylcarbamoyl)pyrrolidin-1-yl]methyl}benzoate

• ChemBase编号: 349166
• 分子式: C23H26N4O3S
• 平均质量: 438.54254
• 单一同位素质量: 438.17256171
• SMILES: c1(nc2c([nH]1)cccc2)S[C@@H]1C[C@H](N(C1)Cc1ccc(C(=O)OC)cc1)C(=O)N(C)C
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1C[C@@H](C[C@H]1C(=O)N(C)C)Sc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C23H26N4O3S/c1-26(2)21(28)20-12-17(31-23-24-18-6-4-5-7-19(18)25-23)14-27(20)13-15-8-10-16(11-9-15)22(29)30-3/h4-11,17,20H,12-14H2,1-3H3,(H,24,25)/t17-,20+/m1/s1
• InChIKey: JRCBWAWFPAEZOA-XLIONFOSSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[(2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-2-(dimethylcarbamoyl)pyrrolidin-1-yl]methyl}benzoate
• IUPAC传统名: methyl 4-{[(2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-2-(dimethylcarbamoyl)pyrrolidin-1-yl]methyl}benzoate
• 别名: methyl 4-({(2S,4R)-4-(1H-benzimidazol-2-ylthio)-2-[(dimethylamino)carbonyl]-1-pyrrolidinyl}methyl)benzoate

理论计算性质

JChem

• Acid pKa: 10.435512
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3800598
• LogD (pH = 7.4): 2.9961207
• Log P: 3.3116071
• 摩尔折射率: 122.0452 cm^3
• 极化性: 48.45926 Å^3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.75
• LOG S: -4.42
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 6