1-[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]-2-(pyridin-3-yloxy)ethan-1-one

• ChemBase编号: 666321
• 分子式: C18H20N2O3
• 平均质量: 312.363
• 单一同位素质量: 312.14739251
• SMILES: N1(C(=O)COc2cnccc2)CC(c2c(C)cccc2)(CC1)O
• Canonical SMILES: O=C(N1CCC(C1)(O)c1ccccc1C)COc1cccnc1
• InChI: InChI=1S/C18H20N2O3/c1-14-5-2-3-7-16(14)18(22)8-10-20(13-18)17(21)12-23-15-6-4-9-19-11-15/h2-7,9,11,22H,8,10,12-13H2,1H3
• InChIKey: JYQWJHXMIKGPNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]-2-(pyridin-3-yloxy)ethan-1-one
• IUPAC传统名: 1-[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]-2-(pyridin-3-yloxy)ethanone
• 别名: 3-(2-methylphenyl)-1-[(pyridin-3-yloxy)acetyl]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.659717
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0703982
• LogD (pH = 7.4): 1.1351495
• Log P: 1.136058
• 摩尔折射率: 86.4668 cm^3
• 极化性: 33.611217 Å^3
• 极化表面积: 62.66 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: 1.19
• LOG S: -2.49
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 4