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

• ChemBase编号: 353444
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: n1(nnnc1C)Cc1ccc(C(=O)N2CC3(COCC3)CCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)Cn1nnnc1C)N1CCCC2(C1)COCC2
• InChI: InChI=1S/C18H23N5O2/c1-14-19-20-21-23(14)11-15-3-5-16(6-4-15)17(24)22-9-2-7-18(12-22)8-10-25-13-18/h3-6H,2,7-13H2,1H3
• InChIKey: GWNAQVFDLRJUJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{4-[(5-methyl-1H-1,2,3,4-tetrazol-1-yl)methyl]benzoyl}-2-oxa-7-azaspiro[4.5]decane
• IUPAC传统名: 7-{4-[(5-methyl-1,2,3,4-tetrazol-1-yl)methyl]benzoyl}-2-oxa-7-azaspiro[4.5]decane
• 别名: 7-{4-[(5-methyl-1H-tetrazol-1-yl)methyl]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): 0.9804035
• LogD (pH = 7.4): 0.98040426
• Log P: 0.98040426
• 摩尔折射率: 107.2657 cm^3
• 极化性: 35.33892 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: -0.38
• LOG S: -2.81
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 3