(3S,4R)-4-(2,3-dimethoxyphenyl)-1-[(dimethylcarbamoyl)methyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 865845
• 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(C1)CC(=O)N(C)C)C(=O)O
• Canonical SMILES: COc1c(OC)cccc1[C@@H]1CN(C[C@H]1C(=O)O)CC(=O)N(C)C
• InChI: InChI=1S/C17H24N2O5/c1-18(2)15(20)10-19-8-12(13(9-19)17(21)22)11-6-5-7-14(23-3)16(11)24-4/h5-7,12-13H,8-10H2,1-4H3,(H,21,22)/t12-,13+/m0/s1
• InChIKey: LEELWUKGVUFALN-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(2,3-dimethoxyphenyl)-1-[(dimethylcarbamoyl)methyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(2,3-dimethoxyphenyl)-1-[(dimethylcarbamoyl)methyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)-2-oxoethyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.224671
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.4276776
• LogD (pH = 7.4): -2.5679722
• Log P: -2.4302423
• 摩尔折射率: 88.8082 cm^3
• 极化性: 34.503014 Å^3
• 极化表面积: 79.31 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: 6
• 质子供体: 1
• Log P: 0.7
• LOG S: -2.25
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 6