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

• ChemBase编号: 437663
• 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)C2)CC)CC1)c1cnc(nc1)c1ncccc1
• Canonical SMILES: CCN1CC2(CC1=O)CCN(CC2)C(=O)c1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C20H23N5O2/c1-2-24-14-20(11-17(24)26)6-9-25(10-7-20)19(27)15-12-22-18(23-13-15)16-5-3-4-8-21-16/h3-5,8,12-13H,2,6-7,9-11,14H2,1H3
• InChIKey: BBYNRJPSMIETLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-8-[2-(pyridin-2-yl)pyrimidine-5-carbonyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-ethyl-8-[2-(pyridin-2-yl)pyrimidine-5-carbonyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-ethyl-8-{[2-(2-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): 0.6977359
• LogD (pH = 7.4): 0.69777334
• Log P: 0.6977738
• 摩尔折射率: 111.786 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: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.04
• LOG S: -3.14
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 3