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

• ChemBase编号: 500093
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cnc(nc1)C)CC2)Cc1cnccc1
• Canonical SMILES: O=C1CCC2(CN1Cc1cccnc1)CCN(CC2)Cc1cnc(nc1)C
• InChI: InChI=1S/C21H27N5O/c1-17-23-12-19(13-24-17)14-25-9-6-21(7-10-25)5-4-20(27)26(16-21)15-18-3-2-8-22-11-18/h2-3,8,11-13H,4-7,9-10,14-16H2,1H3
• InChIKey: WXABNUJJYDPLKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(2-methylpyrimidin-5-yl)methyl]-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(2-methylpyrimidin-5-yl)methyl]-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(2-methylpyrimidin-5-yl)methyl]-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): -1.6017056
• LogD (pH = 7.4): 0.24491951
• Log P: 0.94675165
• 摩尔折射率: 105.5072 cm^3
• 极化性: 40.52677 Å^3
• 极化表面积: 62.22 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: 5
• 质子供体: 0
• Log P: -0.16
• LOG S: -1.74
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4