1-(2-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-4-methylpyrimidin-5-yl)ethan-1-one

• ChemBase编号: 829321
• 分子式: C16H23N3O3
• 平均质量: 305.37212
• 单一同位素质量: 305.17394161
• SMILES: c1(nc(c(cn1)C(=O)C)C)N1CCC2(CC1)OCCCC2O
• Canonical SMILES: OC1CCCOC21CCN(CC2)c1ncc(c(n1)C)C(=O)C
• InChI: InChI=1S/C16H23N3O3/c1-11-13(12(2)20)10-17-15(18-11)19-7-5-16(6-8-19)14(21)4-3-9-22-16/h10,14,21H,3-9H2,1-2H3
• InChIKey: KZIQDZMSMKVXCE-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}-4-methylpyrimidin-5-yl)ethan-1-one
• IUPAC传统名: 1-(2-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-4-methylpyrimidin-5-yl)ethanone
• 别名: 1-[2-(5-hydroxy-1-oxa-9-azaspiro[5.5]undec-9-yl)-4-methylpyrimidin-5-yl]ethanone

理论计算性质

JChem

• Acid pKa: 13.978919
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.18466309
• LogD (pH = 7.4): 0.18598339
• Log P: 0.18600036
• 摩尔折射率: 83.9598 cm^3
• 极化性: 31.645885 Å^3
• 极化表面积: 75.55 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: 1.7
• LOG S: -2.88
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 2