2-methyl-8-[4-methyl-2-(pyridin-3-yl)pyrimidine-5-carbonyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 790031
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)C3)C)CC2)c(nc(nc1)c1cnccc1)C
• Canonical SMILES: O=C1CC2(CN1C)CCN(CC2)C(=O)c1cnc(nc1C)c1cccnc1
• InChI: InChI=1S/C20H23N5O2/c1-14-16(12-22-18(23-14)15-4-3-7-21-11-15)19(27)25-8-5-20(6-9-25)10-17(26)24(2)13-20/h3-4,7,11-12H,5-6,8-10,13H2,1-2H3
• InChIKey: JOWBJDXOGFMFDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-[4-methyl-2-(pyridin-3-yl)pyrimidine-5-carbonyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-methyl-8-[4-methyl-2-(pyridin-3-yl)pyrimidine-5-carbonyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-methyl-8-{[4-methyl-2-(3-pyridinyl)-5-pyrimidinyl]carbonyl}-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.1532936
• LogD (pH = 7.4): 0.16149862
• Log P: 0.16160446
• 摩尔折射率: 112.0009 cm^3
• 极化性: 38.855324 Å^3
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.11
• LOG S: -3.08
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 2