9-(6-methyl-2-propylpyrimidin-4-yl)-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 367643
• 分子式: C23H31N5O
• 平均质量: 393.52514
• 单一同位素质量: 393.25286064
• SMILES: c1(nc(nc(c1)C)CCC)N1CCC2(CN(C(=O)CC2)Cc2cnccc2)CC1
• Canonical SMILES: CCCc1nc(cc(n1)C)N1CCC2(CC1)CCC(=O)N(C2)Cc1cccnc1
• InChI: InChI=1S/C23H31N5O/c1-3-5-20-25-18(2)14-21(26-20)27-12-9-23(10-13-27)8-7-22(29)28(17-23)16-19-6-4-11-24-15-19/h4,6,11,14-15H,3,5,7-10,12-13,16-17H2,1-2H3
• InChIKey: CBSSMHFIJBXAKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(6-methyl-2-propylpyrimidin-4-yl)-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(6-methyl-2-propylpyrimidin-4-yl)-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(6-methyl-2-propylpyrimidin-4-yl)-2-(pyridin-3-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): 1.7390251
• LogD (pH = 7.4): 3.0140958
• Log P: 3.113487
• 摩尔折射率: 115.526 cm^3
• 极化性: 43.743397 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