9-(2-methyl-5-propylpyrimidin-4-yl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 427734
• 分子式: C23H31N5O
• 平均质量: 393.52514
• 单一同位素质量: 393.25286064
• SMILES: c1(nc(ncc1CCC)C)N1CCC2(CN(C(=O)CC2)Cc2ccncc2)CC1
• Canonical SMILES: CCCc1cnc(nc1N1CCC2(CC1)CCC(=O)N(C2)Cc1ccncc1)C
• InChI: InChI=1S/C23H31N5O/c1-3-4-20-15-25-18(2)26-22(20)27-13-9-23(10-14-27)8-5-21(29)28(17-23)16-19-6-11-24-12-7-19/h6-7,11-12,15H,3-5,8-10,13-14,16-17H2,1-2H3
• InChIKey: DBFDCPLAFXOYCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2-methyl-5-propylpyrimidin-4-yl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(2-methyl-5-propylpyrimidin-4-yl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(2-methyl-5-propylpyrimidin-4-yl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4155076
• LogD (pH = 7.4): 3.1625319
• Log P: 3.1838353
• 摩尔折射率: 115.9498 cm^3
• 极化性: 43.744377 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.27
• LOG S: -2.71
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 5