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

• ChemBase编号: 558015
• 分子式: C17H24N2O5
• 平均质量: 336.38286
• 单一同位素质量: 336.16852188
• SMILES: N1(C(=O)C(N)(C)C)C[C@H]([C@@H](C1)c1c(c(OC)ccc1)OC)C(=O)O
• Canonical SMILES: COc1c(OC)cccc1[C@@H]1CN(C[C@H]1C(=O)O)C(=O)C(N)(C)C
• InChI: InChI=1S/C17H24N2O5/c1-17(2,18)16(22)19-8-11(12(9-19)15(20)21)10-6-5-7-13(23-3)14(10)24-4/h5-7,11-12H,8-9,18H2,1-4H3,(H,20,21)/t11-,12+/m0/s1
• InChIKey: HZBAMGTZKPVUAL-NWDGAFQWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8415563
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.8070843
• LogD (pH = 7.4): -1.8222502
• Log P: -1.8024063
• 摩尔折射率: 87.9461 cm^3
• 极化性: 34.50301 Å^3
• 极化表面积: 102.09 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: 6
• 质子供体: 2
• Log P: 0.91
• LOG S: -2.43
• 极化表面积: 102.09 Å^2
• 可自由旋转的化学键: 5