1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propan-1-one

• ChemBase编号: 777206
• 分子式: C18H27N3O4
• 平均质量: 349.42468
• 单一同位素质量: 349.20015636
• SMILES: c1(nc(c(c(n1)C)CCC(=O)N1CCC2(CC1)OCCCC2O)C)O
• Canonical SMILES: O=C(N1CCC2(CC1)OCCCC2O)CCc1c(C)nc(nc1C)O
• InChI: InChI=1S/C18H27N3O4/c1-12-14(13(2)20-17(24)19-12)5-6-16(23)21-9-7-18(8-10-21)15(22)4-3-11-25-18/h15,22H,3-11H2,1-2H3,(H,19,20,24)
• InChIKey: KIGYSXYYUPFBQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propan-1-one
• IUPAC传统名: 1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propan-1-one
• 别名: 9-[3-(2-hydroxy-4,6-dimethyl-5-pyrimidinyl)propanoyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

理论计算性质

JChem

• Acid pKa: 13.272444
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.07083337
• LogD (pH = 7.4): 0.070839636
• Log P: 0.0708403
• 摩尔折射率: 93.225 cm^3
• 极化性: 35.895855 Å^3
• 极化表面积: 95.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.93
• LOG S: -2.26
• 极化表面积: 95.78 Å^2
• 可自由旋转的化学键: 3