(3S,4R)-4-(2-methylphenyl)-1-[2-oxo-2-(piperidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 747292
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: [C@@H]1([C@H](c2c(C)cccc2)CN(C1)CC(=O)N1CCCCC1)C(=O)O
• Canonical SMILES: O=C(N1CCCCC1)CN1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O
• InChI: InChI=1S/C19H26N2O3/c1-14-7-3-4-8-15(14)16-11-20(12-17(16)19(23)24)13-18(22)21-9-5-2-6-10-21/h3-4,7-8,16-17H,2,5-6,9-13H2,1H3,(H,23,24)/t16-,17+/m0/s1
• InChIKey: UIMHZZIOVIFTBA-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(2-methylphenyl)-1-[2-oxo-2-(piperidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(2-methylphenyl)-1-[2-oxo-2-(piperidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(2-methylphenyl)-1-[2-oxo-2-(1-piperidinyl)ethyl]-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.599399
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.76761305
• LogD (pH = 7.4): -0.7917083
• Log P: -0.7653478
• 摩尔折射率: 93.065 cm^3
• 极化性: 35.981274 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: 2.9
• LOG S: -4.09
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4