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

• ChemBase编号: 861286
• 分子式: C15H20N2O3
• 平均质量: 276.3309
• 单一同位素质量: 276.14739251
• SMILES: N1(C(=O)C(N)(C)C)C[C@H]([C@@H](C1)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccc1)C(=O)C(N)(C)C
• InChI: InChI=1S/C15H20N2O3/c1-15(2,16)14(20)17-8-11(12(9-17)13(18)19)10-6-4-3-5-7-10/h3-7,11-12H,8-9,16H2,1-2H3,(H,18,19)/t11-,12+/m0/s1
• InChIKey: NKFDOAIYMQMSMB-NWDGAFQWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.2292876
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5008646
• LogD (pH = 7.4): -1.5052239
• Log P: -1.4887987
• 摩尔折射率: 75.0197 cm^3
• 极化性: 29.427187 Å^3
• 极化表面积: 83.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.17
• LOG S: -2.21
• 极化表面积: 83.63 Å^2
• 可自由旋转的化学键: 3