1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-2-(2-methyl-1H-1,3-benzodiazol-5-yl)ethan-1-one

• ChemBase编号: 756768
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: n1c([nH]c2c1cc(CC(=O)N1CCC3(CC1)OCCCC3O)cc2)C
• Canonical SMILES: O=C(N1CCC2(CC1)OCCCC2O)Cc1ccc2c(c1)nc([nH]2)C
• InChI: InChI=1S/C19H25N3O3/c1-13-20-15-5-4-14(11-16(15)21-13)12-18(24)22-8-6-19(7-9-22)17(23)3-2-10-25-19/h4-5,11,17,23H,2-3,6-10,12H2,1H3,(H,20,21)
• InChIKey: GADUQEXWKKFVSN-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}-2-(2-methyl-1H-1,3-benzodiazol-5-yl)ethan-1-one
• IUPAC传统名: 1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-2-(2-methyl-1H-1,3-benzodiazol-5-yl)ethanone
• 别名: 9-[(2-methyl-1H-benzimidazol-5-yl)acetyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

理论计算性质

JChem

• Acid pKa: 12.656321
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.43535167
• LogD (pH = 7.4): 0.2908636
• Log P: 0.32114387
• 摩尔折射率: 94.201 cm^3
• 极化性: 37.720463 Å^3
• 极化表面积: 78.45 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: 4
• 质子供体: 2
• Log P: 0.97
• LOG S: -2.53
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 2