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

• ChemBase编号: 752317
• 分子式: C15H24N2O3
• 平均质量: 280.36266
• 单一同位素质量: 280.17869264
• SMILES: [C@@H]1([C@H](C2CC2)CN(C1)CC(=O)N1CCCCC1)C(=O)O
• Canonical SMILES: O=C(N1CCCCC1)CN1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C15H24N2O3/c18-14(17-6-2-1-3-7-17)10-16-8-12(11-4-5-11)13(9-16)15(19)20/h11-13H,1-10H2,(H,19,20)/t12-,13+/m0/s1
• InChIKey: WHTGDEQNEFLKCU-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5169852
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1544962
• LogD (pH = 7.4): -2.1617384
• Log P: -2.1522539
• 摩尔折射率: 75.2762 cm^3
• 极化性: 29.446564 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: 1.6
• LOG S: -2.61
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4