1-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)-3-(pyridin-3-yl)propan-1-one

• ChemBase编号: 646988
• 分子式: C15H22N2O2
• 平均质量: 262.34738
• 单一同位素质量: 262.16812795
• SMILES: N1(C(=O)CCc2cnccc2)CC(C(C1)(O)C)(C)C
• Canonical SMILES: O=C(N1CC(C(C1)(C)C)(C)O)CCc1cccnc1
• InChI: InChI=1S/C15H22N2O2/c1-14(2)10-17(11-15(14,3)19)13(18)7-6-12-5-4-8-16-9-12/h4-5,8-9,19H,6-7,10-11H2,1-3H3
• InChIKey: UZTZPHGCAHHWPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)-3-(pyridin-3-yl)propan-1-one
• IUPAC传统名: 1-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)-3-(pyridin-3-yl)propan-1-one
• 别名: 3,4,4-trimethyl-1-(3-pyridin-3-ylpropanoyl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.158062
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8967396
• LogD (pH = 7.4): 0.98732924
• Log P: 0.9886515
• 摩尔折射率: 73.6817 cm^3
• 极化性: 28.942009 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.9
• LOG S: -0.58
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 3