7-[4-methyl-2-(pyridin-3-yl)pyrimidine-5-carbonyl]-2,7-diazaspiro[4.4]nonane-1,3-dione

• ChemBase编号: 830270
• 分子式: C18H17N5O3
• 平均质量: 351.35928
• 单一同位素质量: 351.13313943
• SMILES: C12(C(=O)NC(=O)C1)CN(C(=O)c1c(nc(nc1)c1cnccc1)C)CC2
• Canonical SMILES: O=C1NC(=O)C2(C1)CCN(C2)C(=O)c1cnc(nc1C)c1cccnc1
• InChI: InChI=1S/C18H17N5O3/c1-11-13(9-20-15(21-11)12-3-2-5-19-8-12)16(25)23-6-4-18(10-23)7-14(24)22-17(18)26/h2-3,5,8-9H,4,6-7,10H2,1H3,(H,22,24,26)
• InChIKey: JWHJMXWODSMZDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[4-methyl-2-(pyridin-3-yl)pyrimidine-5-carbonyl]-2,7-diazaspiro[4.4]nonane-1,3-dione
• IUPAC传统名: 7-[4-methyl-2-(pyridin-3-yl)pyrimidine-5-carbonyl]-2,7-diazaspiro[4.4]nonane-1,3-dione
• 别名: 7-[(4-methyl-2-pyridin-3-ylpyrimidin-5-yl)carbonyl]-2,7-diazaspiro[4.4]nonane-1,3-dione

理论计算性质

JChem

• Acid pKa: 10.11026
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.4656046
• LogD (pH = 7.4): -0.45822752
• Log P: -0.4572835
• 摩尔折射率: 102.5785 cm^3
• 极化性: 35.286385 Å^3
• 极化表面积: 105.15 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: 6
• 质子供体: 1
• Log P: -0.9
• LOG S: -2.11
• 极化表面积: 105.15 Å^2
• 可自由旋转的化学键: 2