(3S,4R)-1-(1-benzofuran-5-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 655246
• 分子式: C21H19NO4
• 平均质量: 349.37986
• 单一同位素质量: 349.13140809
• SMILES: N1(C(=O)c2cc3c(occ3)cc2)C[C@H]([C@@H](C1)c1c(C)cccc1)C(=O)O
• Canonical SMILES: O=C(c1ccc2c(c1)cco2)N1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O
• InChI: InChI=1S/C21H19NO4/c1-13-4-2-3-5-16(13)17-11-22(12-18(17)21(24)25)20(23)15-6-7-19-14(10-15)8-9-26-19/h2-10,17-18H,11-12H2,1H3,(H,24,25)/t17-,18+/m0/s1
• InChIKey: ZBTUDWCECDQGMW-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(1-benzofuran-5-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(1-benzofuran-5-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-(1-benzofuran-5-ylcarbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.6770782
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3441126
• LogD (pH = 7.4): 0.5662678
• Log P: 3.2270093
• 摩尔折射率: 97.0056 cm^3
• 极化性: 37.882355 Å^3
• 极化表面积: 70.75 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.17
• 极化表面积: 70.75 Å^2
• 可自由旋转的化学键: 3