1,9-dimethyl-4-{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 773591
• 分子式: C19H27N7O
• 平均质量: 369.46398
• 单一同位素质量: 369.22770852
• SMILES: c1(nn[nH]n1)c1ccc(CN2CC3(N(CC2)C)CCN(C(=O)CC3)C)cc1
• Canonical SMILES: CN1CCC2(CCC1=O)CN(CCN2C)Cc1ccc(cc1)c1nn[nH]n1
• InChI: InChI=1S/C19H27N7O/c1-24-10-9-19(8-7-17(24)27)14-26(12-11-25(19)2)13-15-3-5-16(6-4-15)18-20-22-23-21-18/h3-6H,7-14H2,1-2H3,(H,20,21,22,23)
• InChIKey: GZLUBWBBDDCNJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,9-dimethyl-4-{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1,9-dimethyl-4-{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1,9-dimethyl-4-[4-(2H-tetrazol-5-yl)benzyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 7.5785627
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.0681229
• LogD (pH = 7.4): -0.575671
• Log P: -0.3277372
• 摩尔折射率: 117.6238 cm^3
• 极化性: 40.557514 Å^3
• 极化表面积: 81.25 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: 1
• Log P: 0.71
• LOG S: -2.5
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 3