8-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]-1-oxa-8-azaspiro[4.5]decane

• ChemBase编号: 485415
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: n1nn(cn1)Cc1ccc(C(=O)N2CCC3(OCCC3)CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)Cn1cnnn1)N1CCC2(CC1)CCCO2
• InChI: InChI=1S/C17H21N5O2/c23-16(21-9-7-17(8-10-21)6-1-11-24-17)15-4-2-14(3-5-15)12-22-13-18-19-20-22/h2-5,13H,1,6-12H2
• InChIKey: YJOUBDYNAKHAEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]-1-oxa-8-azaspiro[4.5]decane
• IUPAC传统名: 8-[4-(1,2,3,4-tetrazol-1-ylmethyl)benzoyl]-1-oxa-8-azaspiro[4.5]decane
• 别名: 8-[4-(1H-tetrazol-1-ylmethyl)benzoyl]-1-oxa-8-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): 0.66592926
• LogD (pH = 7.4): 0.6659295
• Log P: 0.6659295
• 摩尔折射率: 102.9251 cm^3
• 极化性: 33.582375 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: 0.19
• LOG S: -3.06
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 3