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

• ChemBase编号: 452558
• 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)Cc1ncccc1
• Canonical SMILES: O=C1CCC2(CN1Cc1ccccn1)CCN(CC2)Cc1cnc(nc1)C
• InChI: InChI=1S/C21H27N5O/c1-17-23-12-18(13-24-17)14-25-10-7-21(8-11-25)6-5-20(27)26(16-21)15-19-4-2-3-9-22-19/h2-4,9,12-13H,5-8,10-11,14-16H2,1H3
• InChIKey: WHQOLBSVCXKKEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 1.1058621
• 摩尔折射率: 104.985 cm^3
• 极化性: 40.527626 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
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3875461
• LogD (pH = 7.4): 0.40481806

Provided by Chembridge

• 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
• 质子受体: 5
• 质子供体: 0