2-cyclopropyl-8-(2-methyl-6-oxo-1,6-dihydropyrimidine-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 475800
• 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)C)C(=O)N1CC2(CN(C(=O)CC2)C2CC2)CCC1
• Canonical SMILES: O=C1CCC2(CN1C1CC1)CCCN(C2)C(=O)c1cnc([nH]c1=O)C
• InChI: InChI=1S/C18H24N4O3/c1-12-19-9-14(16(24)20-12)17(25)21-8-2-6-18(10-21)7-5-15(23)22(11-18)13-3-4-13/h9,13H,2-8,10-11H2,1H3,(H,19,20,24)
• InChIKey: NYWWGNHMUZJRBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-8-(2-methyl-6-oxo-1,6-dihydropyrimidine-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-8-(2-methyl-4-oxo-3H-pyrimidine-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-8-[(2-methyl-6-oxo-1,6-dihydro-5-pyrimidinyl)carbonyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 9.01082
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7755373
• LogD (pH = 7.4): -0.7847166
• Log P: -0.775416
• 摩尔折射率: 91.2589 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: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.97
• LOG S: -2.19
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 2