2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}ethan-1-one

• ChemBase编号: 709838
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: c1(CC(=O)N2CCC3(CC2)OCCCC3O)c(nc(nc1C)N)C
• Canonical SMILES: O=C(N1CCC2(CC1)OCCCC2O)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C17H26N4O3/c1-11-13(12(2)20-16(18)19-11)10-15(23)21-7-5-17(6-8-21)14(22)4-3-9-24-17/h14,22H,3-10H2,1-2H3,(H2,18,19,20)
• InChIKey: XVOQVOFKAQCMLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}ethan-1-one
• IUPAC传统名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}ethanone
• 别名: 9-[(2-amino-4,6-dimethyl-5-pyrimidinyl)acetyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

理论计算性质

JChem

• Acid pKa: 13.985795
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0702462
• LogD (pH = 7.4): -0.90173686
• Log P: -0.899089
• 摩尔折射率: 91.3435 cm^3
• 极化性: 34.570187 Å^3
• 极化表面积: 101.57 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: 0.1
• LOG S: -3.03
• 极化表面积: 101.57 Å^2
• 可自由旋转的化学键: 2