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

• ChemBase编号: 459286
• 分子式: C15H21N3O4
• 平均质量: 307.34494
• 单一同位素质量: 307.15320617
• SMILES: c1(=O)n(CC(=O)N2CCC3(CC2)OCCCC3O)cccn1
• Canonical SMILES: O=C(N1CCC2(CC1)OCCCC2O)Cn1cccnc1=O
• InChI: InChI=1S/C15H21N3O4/c19-12-3-1-10-22-15(12)4-8-17(9-5-15)13(20)11-18-7-2-6-16-14(18)21/h2,6-7,12,19H,1,3-5,8-11H2
• InChIKey: BSNHKKRZWQIEAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.983803
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6439203
• LogD (pH = 7.4): -1.6439203
• Log P: -1.6439202
• 摩尔折射率: 79.5443 cm^3
• 极化性: 30.47515 Å^3
• 极化表面积: 82.44 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: 1
• Log P: -0.9
• LOG S: -1.98
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 2