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

• ChemBase编号: 585502
• 分子式: C15H26N2O3
• 平均质量: 282.37854
• 单一同位素质量: 282.1943427
• SMILES: [C@@H]1([C@@H](CN(C1)CC(=O)N1CCCCC1)C(C)C)C(=O)O
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1C(=O)O)CC(=O)N1CCCCC1)C
• InChI: InChI=1S/C15H26N2O3/c1-11(2)12-8-16(9-13(12)15(19)20)10-14(18)17-6-4-3-5-7-17/h11-13H,3-10H2,1-2H3,(H,19,20)/t12-,13+/m0/s1
• InChIKey: ZGXQODJXCORRMI-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6344438
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6914675
• LogD (pH = 7.4): -1.6959224
• Log P: -1.6883943
• 摩尔折射率: 77.0784 cm^3
• 极化性: 30.165668 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: 2.11
• LOG S: -3.06
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4