5-{3-oxa-9-azaspiro[5.5]undecane-9-carbonyl}-2-(propan-2-yl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 745417
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: c1(c(=O)[nH]c(nc1)C(C)C)C(=O)N1CCC2(CC1)CCOCC2
• Canonical SMILES: CC(c1ncc(c(=O)[nH]1)C(=O)N1CCC2(CC1)CCOCC2)C
• InChI: InChI=1S/C17H25N3O3/c1-12(2)14-18-11-13(15(21)19-14)16(22)20-7-3-17(4-8-20)5-9-23-10-6-17/h11-12H,3-10H2,1-2H3,(H,18,19,21)
• InChIKey: YDJBDSIFZHWUBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-oxa-9-azaspiro[5.5]undecane-9-carbonyl}-2-(propan-2-yl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-isopropyl-5-{3-oxa-9-azaspiro[5.5]undecane-9-carbonyl}-3H-pyrimidin-4-one
• 别名: 2-isopropyl-5-(3-oxa-9-azaspiro[5.5]undec-9-ylcarbonyl)pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.952298
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.57686794
• LogD (pH = 7.4): 0.5663851
• Log P: 0.5770068
• 摩尔折射率: 86.956 cm^3
• 极化性: 33.478962 Å^3
• 极化表面积: 71.0 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: -0.2
• LOG S: -2.67
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 2