(3S,4S)-1-(1-benzoylpiperidin-4-yl)-4-cyclopropylpyrrolidine-3-carboxylic acid

• ChemBase编号: 675197
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: [C@@H]1([C@@H](CN(C1)C1CCN(C(=O)c2ccccc2)CC1)C1CC1)C(=O)O
• Canonical SMILES: O=C(c1ccccc1)N1CCC(CC1)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C20H26N2O3/c23-19(15-4-2-1-3-5-15)21-10-8-16(9-11-21)22-12-17(14-6-7-14)18(13-22)20(24)25/h1-5,14,16-18H,6-13H2,(H,24,25)/t17-,18+/m0/s1
• InChIKey: DQGPZVMLWYPRPA-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(1-benzoylpiperidin-4-yl)-4-cyclopropylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-(1-benzoylpiperidin-4-yl)-4-cyclopropylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-(1-benzoylpiperidin-4-yl)-4-cyclopropylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.425854
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0184766
• LogD (pH = 7.4): -1.0157713
• Log P: -1.0156573
• 摩尔折射率: 95.8268 cm^3
• 极化性: 36.957462 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: 1.49
• LOG S: -2.97
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4