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

• ChemBase编号: 336350
• 分子式: C12H19N5O2
• 平均质量: 265.31156
• 单一同位素质量: 265.15387487
• SMILES: n1n[nH]c(n1)CC(=O)N1CCC2(CC1)CCOCC2
• Canonical SMILES: O=C(N1CCC2(CC1)CCOCC2)Cc1nnn[nH]1
• InChI: InChI=1S/C12H19N5O2/c18-11(9-10-13-15-16-14-10)17-5-1-12(2-6-17)3-7-19-8-4-12/h1-9H2,(H,13,14,15,16)
• InChIKey: MITMYTYCCZPVGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-oxa-9-azaspiro[5.5]undecan-9-yl}-2-(1H-1,2,3,4-tetrazol-5-yl)ethan-1-one
• IUPAC传统名: 1-{3-oxa-9-azaspiro[5.5]undecan-9-yl}-2-(1H-1,2,3,4-tetrazol-5-yl)ethanone
• 别名: 9-(1H-tetrazol-5-ylacetyl)-3-oxa-9-azaspiro[5.5]undecane

理论计算性质

JChem

• Acid pKa: 4.250312
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.617124
• LogD (pH = 7.4): -2.099991
• Log P: -0.50034565
• 摩尔折射率: 71.434 cm^3
• 极化性: 26.18009 Å^3
• 极化表面积: 84.0 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: 5
• 质子供体: 1
• Log P: -0.67
• LOG S: -1.87
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 2