2-ethyl-9-{[2-(propan-2-yl)pyrimidin-5-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 589959
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cnc(nc1)C(C)C)CC2)CC
• Canonical SMILES: CCN1CC2(CCN(CC2)Cc2cnc(nc2)C(C)C)CCC1=O
• InChI: InChI=1S/C19H30N4O/c1-4-23-14-19(6-5-17(23)24)7-9-22(10-8-19)13-16-11-20-18(15(2)3)21-12-16/h11-12,15H,4-10,13-14H2,1-3H3
• InChIKey: SQGWZZFXVZIPMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-9-{[2-(propan-2-yl)pyrimidin-5-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-9-[(2-isopropylpyrimidin-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-9-[(2-isopropylpyrimidin-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.47388384
• LogD (pH = 7.4): 1.2992665
• Log P: 1.9900934
• 摩尔折射率: 97.0015 cm^3
• 极化性: 37.35806 Å^3

Provided by Chembridge

• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 1.09
• LOG S: -2.54