2-(dimethylamino)-8-{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase编号: 569833
• 分子式: C17H22N8O
• 平均质量: 354.40958
• 单一同位素质量: 354.19165736
• SMILES: C1(=NC2(C(=O)N1)CCN(CC2)Cc1ccc(c2nn[nH]n2)cc1)N(C)C
• Canonical SMILES: CN(C1=NC2(C(=O)N1)CCN(CC2)Cc1ccc(cc1)c1n[nH]nn1)C
• InChI: InChI=1S/C17H22N8O/c1-24(2)16-18-15(26)17(19-16)7-9-25(10-8-17)11-12-3-5-13(6-4-12)14-20-22-23-21-14/h3-6H,7-11H2,1-2H3,(H,18,19,26)(H,20,21,22,23)
• InChIKey: SGJRZFKQDFMOCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-8-{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC传统名: 2-(dimethylamino)-8-{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• 别名: 2-(dimethylamino)-8-[4-(2H-tetrazol-5-yl)benzyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

理论计算性质

JChem

• Acid pKa: 7.412461
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.9954525
• LogD (pH = 7.4): -0.13756524
• Log P: 0.047067832
• 摩尔折射率: 110.7603 cm^3
• 极化性: 37.227303 Å^3
• 极化表面积: 102.4 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: 6
• 质子供体: 2
• Log P: 0.78
• LOG S: -2.45
• 极化表面积: 102.4 Å^2
• 可自由旋转的化学键: 4