1-(1-cyclopentanecarbonylpiperidine-4-carbonyl)-3,4,4-trimethylpyrrolidin-3-ol

• ChemBase编号: 621471
• 分子式: C19H32N2O3
• 平均质量: 336.46898
• 单一同位素质量: 336.24129289
• SMILES: N1(C(=O)C2CCN(C(=O)C3CCCC3)CC2)CC(C(C1)(O)C)(C)C
• Canonical SMILES: O=C(N1CC(C(C1)(C)C)(C)O)C1CCN(CC1)C(=O)C1CCCC1
• InChI: InChI=1S/C19H32N2O3/c1-18(2)12-21(13-19(18,3)24)17(23)15-8-10-20(11-9-15)16(22)14-6-4-5-7-14/h14-15,24H,4-13H2,1-3H3
• InChIKey: PXONQPRAAMNBBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclopentanecarbonylpiperidine-4-carbonyl)-3,4,4-trimethylpyrrolidin-3-ol
• IUPAC传统名: 1-(1-cyclopentanecarbonylpiperidine-4-carbonyl)-3,4,4-trimethylpyrrolidin-3-ol
• 别名: 1-{[1-(cyclopentylcarbonyl)piperidin-4-yl]carbonyl}-3,4,4-trimethylpyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.158047
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3098661
• LogD (pH = 7.4): 1.309869
• Log P: 1.3098692
• 摩尔折射率: 93.1144 cm^3
• 极化性: 36.586273 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.67
• LOG S: -3.08
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 2