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

• ChemBase编号: 843614
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: n1(c(nc2c1cccc2)C)CC(=O)N1CCC2(CC1)OCCCC2O
• Canonical SMILES: O=C(N1CCC2(CC1)OCCCC2O)Cn1c(C)nc2c1cccc2
• InChI: InChI=1S/C19H25N3O3/c1-14-20-15-5-2-3-6-16(15)22(14)13-18(24)21-10-8-19(9-11-21)17(23)7-4-12-25-19/h2-3,5-6,17,23H,4,7-13H2,1H3
• InChIKey: VZNWMMFPXUGBAG-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-1-yl)ethan-1-one
• IUPAC传统名: 1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-2-(2-methyl-1,3-benzodiazol-1-yl)ethanone
• 别名: 9-[(2-methyl-1H-benzimidazol-1-yl)acetyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

理论计算性质

JChem

• Acid pKa: 13.986242
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2532119
• LogD (pH = 7.4): 0.36457032
• Log P: 0.38505495
• 摩尔折射率: 93.8747 cm^3
• 极化性: 37.722958 Å^3
• 极化表面积: 67.59 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: 1
• Log P: 1.82
• LOG S: -3.26
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 2