7-methyl-3-{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-3,7,11-triazaspiro[5.6]dodecan-12-one

• ChemBase编号: 508811
• 分子式: C18H25N7O
• 平均质量: 355.4374
• 单一同位素质量: 355.21205846
• SMILES: C12(C(=O)NCCCN1C)CCN(CC2)Cc1ccc(c2nn[nH]n2)cc1
• Canonical SMILES: CN1CCCNC(=O)C21CCN(CC2)Cc1ccc(cc1)c1n[nH]nn1
• InChI: InChI=1S/C18H25N7O/c1-24-10-2-9-19-17(26)18(24)7-11-25(12-8-18)13-14-3-5-15(6-4-14)16-20-22-23-21-16/h3-6H,2,7-13H2,1H3,(H,19,26)(H,20,21,22,23)
• InChIKey: VKJKBZFMQRHYFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-3-{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-3,7,11-triazaspiro[5.6]dodecan-12-one
• IUPAC传统名: 7-methyl-3-{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-3,7,11-triazaspiro[5.6]dodecan-12-one
• 别名: 7-methyl-3-[4-(2H-tetrazol-5-yl)benzyl]-3,7,11-triazaspiro[5.6]dodecan-12-one

理论计算性质

JChem

• Acid pKa: 7.53942
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.3403692
• LogD (pH = 7.4): -0.92747676
• Log P: -0.66887623
• 摩尔折射率: 113.1537 cm^3
• 极化性: 38.71697 Å^3
• 极化表面积: 90.04 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: 0.66
• LOG S: -2.35
• 极化表面积: 90.04 Å^2
• 可自由旋转的化学键: 3