1-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-(pyridin-3-yl)propan-1-one

• ChemBase编号: 383121
• 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(O)(C)C)CC1
• Canonical SMILES: O=C(N1CCC(C1)C(O)(C)C)CCc1cccnc1
• InChI: InChI=1S/C15H22N2O2/c1-15(2,19)13-7-9-17(11-13)14(18)6-5-12-4-3-8-16-10-12/h3-4,8,10,13,19H,5-7,9,11H2,1-2H3
• InChIKey: GFGWREPVNNXRDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-(pyridin-3-yl)propan-1-one
• IUPAC传统名: 1-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-(pyridin-3-yl)propan-1-one
• 别名: 2-[1-(3-pyridin-3-ylpropanoyl)pyrrolidin-3-yl]propan-2-ol

理论计算性质

JChem

• Acid pKa: 15.025768
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.45918822
• LogD (pH = 7.4): 0.54977775
• Log P: 0.55109996
• 摩尔折射率: 74.3248 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.38
• LOG S: -0.14
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4