2-cyclopropyl-5-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 778899
• 分子式: C17H23N3O4
• 平均质量: 333.38222
• 单一同位素质量: 333.16885623
• SMILES: c1(c(=O)[nH]c(nc1)C1CC1)C(=O)N1CCC2(CC1)OCCCC2O
• Canonical SMILES: OC1CCCOC21CCN(CC2)C(=O)c1cnc([nH]c1=O)C1CC1
• InChI: InChI=1S/C17H23N3O4/c21-13-2-1-9-24-17(13)5-7-20(8-6-17)16(23)12-10-18-14(11-3-4-11)19-15(12)22/h10-11,13,21H,1-9H2,(H,18,19,22)
• InChIKey: JKNQSIBYYKVDEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-5-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-cyclopropyl-5-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl}-3H-pyrimidin-4-one
• 别名: 2-cyclopropyl-5-[(5-hydroxy-1-oxa-9-azaspiro[5.5]undec-9-yl)carbonyl]-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 8.9471855
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.84135675
• LogD (pH = 7.4): -0.85196334
• Log P: -0.8412178
• 摩尔折射率: 86.3074 cm^3
• 极化性: 33.419823 Å^3
• 极化表面积: 91.23 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: 5
• 质子供体: 2
• Log P: -1.12
• LOG S: -1.99
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 2