1-{1-oxa-8-azaspiro[4.6]undecan-8-yl}-2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]ethan-1-one

• ChemBase编号: 446488
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: n1(nnnc1)c1ccc(CC(=O)N2CCC3(OCCC3)CCC2)cc1
• Canonical SMILES: O=C(N1CCCC2(CC1)CCCO2)Cc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C18H23N5O2/c24-17(22-10-1-7-18(9-11-22)8-2-12-25-18)13-15-3-5-16(6-4-15)23-14-19-20-21-23/h3-6,14H,1-2,7-13H2
• InChIKey: OWGPASYXKKQGFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-oxa-8-azaspiro[4.6]undecan-8-yl}-2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]ethan-1-one
• IUPAC传统名: 1-{1-oxa-8-azaspiro[4.6]undecan-8-yl}-2-[4-(1,2,3,4-tetrazol-1-yl)phenyl]ethanone
• 别名: 8-{[4-(1H-tetrazol-1-yl)phenyl]acetyl}-1-oxa-8-azaspiro[4.6]undecane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0969428
• LogD (pH = 7.4): 1.0969429
• Log P: 1.0969429
• 摩尔折射率: 96.4668 cm^3
• 极化性: 36.364502 Å^3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.19
• LOG S: -2.71
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 3