2-(2-cyclopropyl-6-oxo-1,6-dihydropyrimidine-5-carbonyl)-7-ethyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 651900
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1(c(=O)[nH]c(nc1)C1CC1)C(=O)N1CC2(C(=O)N(CCC2)CC)CC1
• Canonical SMILES: CCN1CCCC2(C1=O)CCN(C2)C(=O)c1cnc([nH]c1=O)C1CC1
• InChI: InChI=1S/C18H24N4O3/c1-2-21-8-3-6-18(17(21)25)7-9-22(11-18)16(24)13-10-19-14(12-4-5-12)20-15(13)23/h10,12H,2-9,11H2,1H3,(H,19,20,23)
• InChIKey: VQYQXDHTSGUMPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-cyclopropyl-6-oxo-1,6-dihydropyrimidine-5-carbonyl)-7-ethyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(2-cyclopropyl-4-oxo-3H-pyrimidine-5-carbonyl)-7-ethyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(2-cyclopropyl-6-oxo-1,6-dihydro-5-pyrimidinyl)carbonyl]-7-ethyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 8.947179
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.19305754
• LogD (pH = 7.4): -0.20366381
• Log P: -0.19291812
• 摩尔折射率: 91.8003 cm^3
• 极化性: 35.1348 Å^3
• 极化表面积: 82.08 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: 4
• 质子供体: 1
• Log P: -0.7
• LOG S: -2.42
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 3