9-(2-ethylpyrimidine-5-carbonyl)-2-methyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 499542
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)C)CC1)c1cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)C
• InChI: InChI=1S/C17H24N4O2/c1-3-14-18-10-13(11-19-14)16(23)21-8-6-17(7-9-21)5-4-15(22)20(2)12-17/h10-11H,3-9,12H2,1-2H3
• InChIKey: HZDKEFYTQHZPCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2-ethylpyrimidine-5-carbonyl)-2-methyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(2-ethylpyrimidine-5-carbonyl)-2-methyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(2-ethylpyrimidin-5-yl)carbonyl]-2-methyl-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): 0.42050087
• LogD (pH = 7.4): 0.4205131
• Log P: 0.42051324
• 摩尔折射率: 88.0075 cm^3
• 极化性: 33.174618 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.56
• LOG S: -2.34
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 2