2-ethyl-8-[2-methyl-6-(propan-2-yl)pyrimidin-4-yl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 849750
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: c1(nc(nc(c1)C(C)C)C)N1CC2(CN(C(=O)CC2)CC)CCC1
• Canonical SMILES: CCN1CC2(CCCN(C2)c2cc(nc(n2)C)C(C)C)CCC1=O
• InChI: InChI=1S/C19H30N4O/c1-5-22-12-19(9-7-18(22)24)8-6-10-23(13-19)17-11-16(14(2)3)20-15(4)21-17/h11,14H,5-10,12-13H2,1-4H3
• InChIKey: OBDWOHHUGXPPMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-8-[2-methyl-6-(propan-2-yl)pyrimidin-4-yl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-8-(6-isopropyl-2-methylpyrimidin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-8-(6-isopropyl-2-methyl-4-pyrimidinyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0500956
• LogD (pH = 7.4): 3.1590042
• Log P: 3.2335591
• 摩尔折射率: 97.6384 cm^3
• 极化性: 36.89209 Å^3
• 极化表面积: 49.33 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: 3
• 质子供体: 0
• Log P: 2.54
• LOG S: -3.78
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3