(3S,4R)-1-[(dimethylcarbamoyl)methyl]-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase编号: 763695
• 分子式: C15H20N2O3
• 平均质量: 276.3309
• 单一同位素质量: 276.14739251
• SMILES: [C@@H]1([C@@H](CN(C1)CC(=O)N(C)C)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccc1)CC(=O)N(C)C
• InChI: InChI=1S/C15H20N2O3/c1-16(2)14(18)10-17-8-12(13(9-17)15(19)20)11-6-4-3-5-7-11/h3-7,12-13H,8-10H2,1-2H3,(H,19,20)/t12-,13+/m0/s1
• InChIKey: AAKYNQMNXQJNAM-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5891297
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1279123
• LogD (pH = 7.4): -2.15912
• Log P: -2.125927
• 摩尔折射率: 75.8818 cm^3
• 极化性: 29.427189 Å^3
• 极化表面积: 60.85 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: 4
• 质子供体: 1
• Log P: 0.96
• LOG S: -2.04
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4