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

• ChemBase编号: 726440
• 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)c1cnccc1
• Canonical SMILES: CCN1CC2(CC1=O)CCN(CC2)C(=O)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C20H23N5O2/c1-2-24-14-20(10-17(24)26)5-8-25(9-6-20)19(27)16-12-22-18(23-13-16)15-4-3-7-21-11-15/h3-4,7,11-13H,2,5-6,8-10,14H2,1H3
• InChIKey: QPNDCJYFFQHCAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-8-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-ethyl-8-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-ethyl-8-{[2-(3-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): 0.3023453
• LogD (pH = 7.4): 0.3105548
• Log P: 0.3106607
• 摩尔折射率: 112.158 cm^3
• 极化性: 38.93218 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