7-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)benzoyl]-2-oxa-7-azaspiro[4.5]decane

• ChemBase编号: 446897
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: n1(nnnc1C)c1cc(C(=O)N2CC3(COCC3)CCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)n1nnnc1C)N1CCCC2(C1)COCC2
• InChI: InChI=1S/C17H21N5O2/c1-13-18-19-20-22(13)15-5-2-4-14(10-15)16(23)21-8-3-6-17(11-21)7-9-24-12-17/h2,4-5,10H,3,6-9,11-12H2,1H3
• InChIKey: FDTGYARLTCQVDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)benzoyl]-2-oxa-7-azaspiro[4.5]decane
• IUPAC传统名: 7-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)benzoyl]-2-oxa-7-azaspiro[4.5]decane
• 别名: 7-[3-(5-methyl-1H-tetrazol-1-yl)benzoyl]-2-oxa-7-azaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9138891
• LogD (pH = 7.4): 0.9138896
• Log P: 0.9138896
• 摩尔折射率: 92.1114 cm^3
• 极化性: 34.239178 Å^3
• 极化表面积: 73.14 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: 0
• Log P: 0.11
• LOG S: -2.29
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 2