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

• ChemBase编号: 662368
• 分子式: C19H25N7O2
• 平均质量: 383.4475
• 单一同位素质量: 383.20697308
• SMILES: n1(nc(nn1)c1ccccc1)CC(=O)N1CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)C(=O)Cn1nnc(n1)c1ccccc1
• InChI: InChI=1S/C19H25N7O2/c1-24-11-12-25(14-19(24)8-7-16(27)20-10-9-19)17(28)13-26-22-18(21-23-26)15-5-3-2-4-6-15/h2-6H,7-14H2,1H3,(H,20,27)
• InChIKey: RHJUMESVPHSNKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.332141
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9880291
• LogD (pH = 7.4): -0.22435828
• Log P: 0.4173156
• 摩尔折射率: 127.1006 cm^3
• 极化性: 40.26517 Å^3
• 极化表面积: 96.25 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: 0.24
• LOG S: -3.51
• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 3