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

• ChemBase编号: 441672
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: [C@@H]1([C@@H](CN(C1)C1CCN(C(=O)CCC)CC1)c1ccccc1)C(=O)O
• Canonical SMILES: CCCC(=O)N1CCC(CC1)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C20H28N2O3/c1-2-6-19(23)21-11-9-16(10-12-21)22-13-17(18(14-22)20(24)25)15-7-4-3-5-8-15/h3-5,7-8,16-18H,2,6,9-14H2,1H3,(H,24,25)/t17-,18+/m0/s1
• InChIKey: RSINKWXYOGCQNL-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(1-butanoylpiperidin-4-yl)-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(1-butanoylpiperidin-4-yl)-4-phenylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-(1-butyryl-4-piperidinyl)-4-phenyl-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 3.4704494
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8617102
• LogD (pH = 7.4): -0.85935813
• Log P: -0.85883933
• 摩尔折射率: 97.1318 cm^3
• 极化性: 37.897667 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.62
• LOG S: -3.95
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5