(3S,4R)-1-(2-ethoxybenzoyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 767441
• 分子式: C21H23NO4
• 平均质量: 353.41162
• 单一同位素质量: 353.16270822
• SMILES: N1(C(=O)c2c(OCC)cccc2)C[C@H]([C@@H](C1)c1c(C)cccc1)C(=O)O
• Canonical SMILES: CCOc1ccccc1C(=O)N1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O
• InChI: InChI=1S/C21H23NO4/c1-3-26-19-11-7-6-10-16(19)20(23)22-12-17(18(13-22)21(24)25)15-9-5-4-8-14(15)2/h4-11,17-18H,3,12-13H2,1-2H3,(H,24,25)/t17-,18+/m0/s1
• InChIKey: KAOSDFRRHPFHLM-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0778227
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8320973
• LogD (pH = 7.4): 0.15427437
• Log P: 3.2670226
• 摩尔折射率: 99.3763 cm^3
• 极化性: 37.872486 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.19
• LOG S: -4.5
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 5