5-(2-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-2-oxoethyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 693621
• 分子式: C15H21N3O4
• 平均质量: 307.34494
• 单一同位素质量: 307.15320617
• SMILES: c1(c(=O)[nH]cnc1)CC(=O)N1CCC2(CC1)OCCCC2O
• Canonical SMILES: O=C(N1CCC2(CC1)OCCCC2O)Cc1cnc[nH]c1=O
• InChI: InChI=1S/C15H21N3O4/c19-12-2-1-7-22-15(12)3-5-18(6-4-15)13(20)8-11-9-16-10-17-14(11)21/h9-10,12,19H,1-8H2,(H,16,17,21)
• InChIKey: WRUGAZAJVSZTIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.377986
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7371701
• LogD (pH = 7.4): -1.7411032
• Log P: -1.7370784
• 摩尔折射率: 78.9669 cm^3
• 极化性: 30.47515 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: -1.79
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 2