1-(2-{1-oxa-8-azaspiro[4.6]undecan-8-yl}-2-oxoethyl)-1,2-dihydropyrimidin-2-one

• ChemBase编号: 725466
• 分子式: C15H21N3O3
• 平均质量: 291.34554
• 单一同位素质量: 291.15829155
• SMILES: c1(=O)n(CC(=O)N2CCC3(OCCC3)CCC2)cccn1
• Canonical SMILES: O=C(N1CCCC2(CC1)CCCO2)Cn1cccnc1=O
• InChI: InChI=1S/C15H21N3O3/c19-13(12-18-9-3-7-16-14(18)20)17-8-1-4-15(6-10-17)5-2-11-21-15/h3,7,9H,1-2,4-6,8,10-12H2
• InChIKey: NHPONHGFLVZZSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{1-oxa-8-azaspiro[4.6]undecan-8-yl}-2-oxoethyl)-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 1-(2-{1-oxa-8-azaspiro[4.6]undecan-8-yl}-2-oxoethyl)pyrimidin-2-one
• 别名: 1-[2-(1-oxa-8-azaspiro[4.6]undec-8-yl)-2-oxoethyl]pyrimidin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.236685
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.49622273
• LogD (pH = 7.4): -0.49622262
• Log P: -0.49622262
• 摩尔折射率: 78.2264 cm^3
• 极化性: 29.812143 Å^3
• 极化表面积: 62.21 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: 0
• Log P: -0.19
• LOG S: -2.47
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 2