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

• ChemBase编号: 847536
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: n1c([nH]c2c1cccc2)COCC(=O)N1CCC2(CC1)OCCCC2O
• Canonical SMILES: O=C(N1CCC2(CC1)OCCCC2O)COCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H25N3O4/c23-16-6-3-11-26-19(16)7-9-22(10-8-19)18(24)13-25-12-17-20-14-4-1-2-5-15(14)21-17/h1-2,4-5,16,23H,3,6-13H2,(H,20,21)
• InChIKey: LRKSJEVRCDLEAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-1,3-benzodiazol-2-ylmethoxy)-1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}ethan-1-one
• IUPAC传统名: 2-(1H-1,3-benzodiazol-2-ylmethoxy)-1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}ethanone
• 别名: 9-[(1H-benzimidazol-2-ylmethoxy)acetyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

理论计算性质

JChem

• Acid pKa: 11.185408
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.08430585
• LogD (pH = 7.4): -0.013790118
• Log P: -0.012742652
• 摩尔折射率: 95.4314 cm^3
• 极化性: 38.501717 Å^3
• 极化表面积: 87.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.62
• LOG S: -3.2
• 极化表面积: 87.68 Å^2
• 可自由旋转的化学键: 4