(3S,4R)-1-cyclohexanecarbonyl-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 663812
• 分子式: C19H25NO4
• 平均质量: 331.4061
• 单一同位素质量: 331.17835829
• SMILES: N1(C[C@H]([C@@H](C1)c1c(OC)cccc1)C(=O)O)C(=O)C1CCCCC1
• Canonical SMILES: COc1ccccc1[C@@H]1CN(C[C@H]1C(=O)O)C(=O)C1CCCCC1
• InChI: InChI=1S/C19H25NO4/c1-24-17-10-6-5-9-14(17)15-11-20(12-16(15)19(22)23)18(21)13-7-3-2-4-8-13/h5-6,9-10,13,15-16H,2-4,7-8,11-12H2,1H3,(H,22,23)/t15-,16+/m0/s1
• InChIKey: SWENDFPAHWXYAH-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.3512983
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4794213
• LogD (pH = 7.4): -0.26894537
• Log P: 2.656121
• 摩尔折射率: 90.1182 cm^3
• 极化性: 35.219597 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 4
• 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: -4.34
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 4