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

• ChemBase编号: 615048
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: C12(C(=O)N(C(C)C)CCC2)CN(C(=O)c2cnc(nc2)c2cnccc2)CC1
• Canonical SMILES: CC(N1CCCC2(C1=O)CCN(C2)C(=O)c1cnc(nc1)c1cccnc1)C
• InChI: InChI=1S/C21H25N5O2/c1-15(2)26-9-4-6-21(20(26)28)7-10-25(14-21)19(27)17-12-23-18(24-13-17)16-5-3-8-22-11-16/h3,5,8,11-13,15H,4,6-7,9-10,14H2,1-2H3
• InChIKey: FISWKLZAISVAHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(propan-2-yl)-2-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-isopropyl-2-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-isopropyl-2-[(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): 1.1703011
• LogD (pH = 7.4): 1.1785108
• Log P: 1.1786166
• 摩尔折射率: 116.6286 cm^3
• 极化性: 40.771088 Å^3
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.41
• LOG S: -2.32
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 3