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

• ChemBase编号: 626585
• 分子式: C17H24N2O5
• 平均质量: 336.38286
• 单一同位素质量: 336.16852188
• SMILES: [C@@H]1([C@H](c2c(c(OC)ccc2)OC)CN(C(=O)NCCC)C1)C(=O)O
• Canonical SMILES: CCCNC(=O)N1C[C@H]([C@@H](C1)c1cccc(c1OC)OC)C(=O)O
• InChI: InChI=1S/C17H24N2O5/c1-4-8-18-17(22)19-9-12(13(10-19)16(20)21)11-6-5-7-14(23-2)15(11)24-3/h5-7,12-13H,4,8-10H2,1-3H3,(H,18,22)(H,20,21)/t12-,13+/m0/s1
• InChIKey: RSKVFADGKGBFSL-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(2,3-dimethoxyphenyl)-1-(propylcarbamoyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(2,3-dimethoxyphenyl)-1-(propylcarbamoyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(2,3-dimethoxyphenyl)-1-[(propylamino)carbonyl]-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1415696
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.2197262
• LogD (pH = 7.4): -1.9179422
• Log P: 1.1544083
• 摩尔折射率: 88.2252 cm^3
• 极化性: 34.127514 Å^3
• 极化表面积: 88.1 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: 2
• Log P: 2.09
• LOG S: -3.44
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 6