2-ethyl-9-[6-methyl-2-(propan-2-yl)pyrimidin-4-yl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 762846
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: n1c(N2CCC3(CN(C(=O)CC3)CC)CC2)cc(nc1C(C)C)C
• Canonical SMILES: CCN1CC2(CCN(CC2)c2cc(C)nc(n2)C(C)C)CCC1=O
• InChI: InChI=1S/C19H30N4O/c1-5-22-13-19(7-6-17(22)24)8-10-23(11-9-19)16-12-15(4)20-18(21-16)14(2)3/h12,14H,5-11,13H2,1-4H3
• InChIKey: FPQMCMAUFVLWKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-9-[6-methyl-2-(propan-2-yl)pyrimidin-4-yl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-9-(2-isopropyl-6-methylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-9-(2-isopropyl-6-methylpyrimidin-4-yl)-2,9-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): 1.9082183
• LogD (pH = 7.4): 3.013843
• Log P: 3.0876195
• 摩尔折射率: 97.7924 cm^3
• 极化性: 36.8923 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: 2.46
• LOG S: -3.71
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3