1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one

• ChemBase编号: 488085
• 分子式: C12H19N5O3
• 平均质量: 281.31096
• 单一同位素质量: 281.14878949
• SMILES: n1(nnnc1)CC(=O)N1CCC2(CC1)OCCCC2O
• Canonical SMILES: O=C(N1CCC2(CC1)OCCCC2O)Cn1cnnn1
• InChI: InChI=1S/C12H19N5O3/c18-10-2-1-7-20-12(10)3-5-16(6-4-12)11(19)8-17-9-13-14-15-17/h9-10,18H,1-8H2
• InChIKey: RXJZZOCEHIRLAW-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-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-2-(1,2,3,4-tetrazol-1-yl)ethanone
• 别名: 9-(1H-tetrazol-1-ylacetyl)-1-oxa-9-azaspiro[5.5]undecan-5-ol

理论计算性质

JChem

• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 13.986242
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8684783
• LogD (pH = 7.4): -1.8684783
• Log P: -1.8684782
• 摩尔折射率: 83.1034 cm^3
• 极化性: 26.858427 Å^3

Provided by Chembridge

• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 6
• 质子供体: 1
• Log P: -0.76
• LOG S: -1.91