3-[(3-aminoazetidin-1-yl)methyl]-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxypiperidin-2-one

• ChemBase编号: 757211
• 分子式: C18H27N3O4
• 平均质量: 349.42468
• 单一同位素质量: 349.20015636
• SMILES: C1(C(=O)N(Cc2c(c(OC)ccc2)OC)CCC1)(CN1CC(C1)N)O
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC(C1=O)(O)CN1CC(C1)N
• InChI: InChI=1S/C18H27N3O4/c1-24-15-6-3-5-13(16(15)25-2)9-21-8-4-7-18(23,17(21)22)12-20-10-14(19)11-20/h3,5-6,14,23H,4,7-12,19H2,1-2H3
• InChIKey: JSVQKYABHWXXOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-aminoazetidin-1-yl)methyl]-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxypiperidin-2-one
• IUPAC传统名: 3-[(3-aminoazetidin-1-yl)methyl]-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxypiperidin-2-one
• 别名: 3-[(3-aminoazetidin-1-yl)methyl]-1-(2,3-dimethoxybenzyl)-3-hydroxypiperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.441225
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.1362205
• LogD (pH = 7.4): -1.7992094
• Log P: -0.18743913
• 摩尔折射率: 94.4216 cm^3
• 极化性: 37.21754 Å^3
• 极化表面积: 88.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.11
• LOG S: -2.96
• 极化表面积: 88.26 Å^2
• 可自由旋转的化学键: 6