7-methyl-2-[4-methyl-2-(pyridin-3-yl)pyrimidine-5-carbonyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 518959
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)c2c(nc(nc2)c2cnccc2)C)CC1
• Canonical SMILES: CN1CCCC2(C1=O)CCN(C2)C(=O)c1cnc(nc1C)c1cccnc1
• InChI: InChI=1S/C20H23N5O2/c1-14-16(12-22-17(23-14)15-5-3-8-21-11-15)18(26)25-10-7-20(13-25)6-4-9-24(2)19(20)27/h3,5,8,11-12H,4,6-7,9-10,13H2,1-2H3
• InChIKey: DGJGJWGDXYHRGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-[4-methyl-2-(pyridin-3-yl)pyrimidine-5-carbonyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-methyl-2-[4-methyl-2-(pyridin-3-yl)pyrimidine-5-carbonyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-methyl-2-[(4-methyl-2-pyridin-3-ylpyrimidin-5-yl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.61075515
• LogD (pH = 7.4): 0.6189601
• Log P: 0.6190659
• 摩尔折射率: 112.0527 cm^3
• 极化性: 38.855316 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: -0.01
• LOG S: -3.17
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 2