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

• ChemBase编号: 583897
• 分子式: C16H22N2O4
• 平均质量: 306.35688
• 单一同位素质量: 306.15795719
• SMILES: N1(C(=O)C(N)(C)C)C[C@H]([C@@H](C1)c1c(OC)cccc1)C(=O)O
• Canonical SMILES: COc1ccccc1[C@@H]1CN(C[C@H]1C(=O)O)C(=O)C(N)(C)C
• InChI: InChI=1S/C16H22N2O4/c1-16(2,17)15(21)18-8-11(12(9-18)14(19)20)10-6-4-5-7-13(10)22-3/h4-7,11-12H,8-9,17H2,1-3H3,(H,19,20)/t11-,12+/m0/s1
• InChIKey: SGEVWSKJFNOCIP-NWDGAFQWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0065045
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6523759
• LogD (pH = 7.4): -1.6640387
• Log P: -1.645294
• 摩尔折射率: 81.4829 cm^3
• 极化性: 31.961576 Å^3
• 极化表面积: 92.86 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: 5
• 质子供体: 2
• Log P: 1.09
• LOG S: -2.37
• 极化表面积: 92.86 Å^2
• 可自由旋转的化学键: 4