(3S,4R)-1-(cyclobutylmethyl)-4-(2,3-dimethoxyphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 456913
• 分子式: C18H25NO4
• 平均质量: 319.3954
• 单一同位素质量: 319.17835829
• SMILES: [C@@H]1([C@H](c2c(c(OC)ccc2)OC)CN(C1)CC1CCC1)C(=O)O
• Canonical SMILES: COc1c(OC)cccc1[C@@H]1CN(C[C@H]1C(=O)O)CC1CCC1
• InChI: InChI=1S/C18H25NO4/c1-22-16-8-4-7-13(17(16)23-2)14-10-19(9-12-5-3-6-12)11-15(14)18(20)21/h4,7-8,12,14-15H,3,5-6,9-11H2,1-2H3,(H,20,21)/t14-,15+/m0/s1
• InChIKey: XMSSZUPLJUWRTO-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3408911
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.34979898
• LogD (pH = 7.4): -0.34891146
• Log P: -0.34800208
• 摩尔折射率: 87.651 cm^3
• 极化性: 34.36625 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.76
• LOG S: -5.96
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6