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

• ChemBase编号: 657442
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: [C@@H]1([C@@H](CN(C1)C1CCN(C(=O)c2ccccc2)CC1)c1ccccc1)C(=O)O
• Canonical SMILES: O=C(c1ccccc1)N1CCC(CC1)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C23H26N2O3/c26-22(18-9-5-2-6-10-18)24-13-11-19(12-14-24)25-15-20(21(16-25)23(27)28)17-7-3-1-4-8-17/h1-10,19-21H,11-16H2,(H,27,28)/t20-,21+/m0/s1
• InChIKey: VUXILQZCCHTWMG-LEWJYISDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4496403
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.15248665
• LogD (pH = 7.4): -0.15033017
• Log P: -0.14978307
• 摩尔折射率: 108.5744 cm^3
• 极化性: 41.747448 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: 2.27
• LOG S: -3.9
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4