9-(5-methyl-1,3,4-oxadiazol-2-yl)-1-oxa-9-azaspiro[5.5]undecan-5-ol

• ChemBase编号: 417214
• 分子式: C12H19N3O3
• 平均质量: 253.29756
• 单一同位素质量: 253.14264148
• SMILES: c1(oc(nn1)C)N1CCC2(CC1)OCCCC2O
• Canonical SMILES: Cc1nnc(o1)N1CCC2(CC1)OCCCC2O
• InChI: InChI=1S/C12H19N3O3/c1-9-13-14-11(18-9)15-6-4-12(5-7-15)10(16)3-2-8-17-12/h10,16H,2-8H2,1H3
• InChIKey: GUHPBTSYEKMMNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(5-methyl-1,3,4-oxadiazol-2-yl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
• IUPAC传统名: 9-(5-methyl-1,3,4-oxadiazol-2-yl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
• 别名: 9-(5-methyl-1,3,4-oxadiazol-2-yl)-1-oxa-9-azaspiro[5.5]undecan-5-ol

理论计算性质

JChem

• Acid pKa: 13.986241
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.46953905
• LogD (pH = 7.4): -0.46953866
• Log P: -0.46953854
• 摩尔折射率: 67.1948 cm^3
• 极化性: 24.862469 Å^3
• 极化表面积: 71.62 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.5
• LOG S: -0.62
• 极化表面积: 71.62 Å^2
• 可自由旋转的化学键: 1