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

• ChemBase编号: 339182
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)C)CC1)c1cnc(nc1)c1ncccc1
• Canonical SMILES: O=C1CCC2(CN1C)CCN(CC2)C(=O)c1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C20H23N5O2/c1-24-14-20(6-5-17(24)26)7-10-25(11-8-20)19(27)15-12-22-18(23-13-15)16-4-2-3-9-21-16/h2-4,9,12-13H,5-8,10-11,14H2,1H3
• InChIKey: ZGMXOIXBISAODP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.76819116
• LogD (pH = 7.4): 0.7682284
• Log P: 0.7682289
• 摩尔折射率: 111.6384 cm^3
• 极化性: 38.938793 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: -0.35
• LOG S: -2.88
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 2