1-[4-(adamantan-1-yl)piperazin-1-yl]-2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)ethan-1-one

• ChemBase编号: 740483
• 分子式: C17H27N7O
• 平均质量: 345.44258
• 单一同位素质量: 345.22770852
• SMILES: n1(c(nnn1)N)CC(=O)N1CCN(C23CC4CC(C2)CC(C3)C4)CC1
• Canonical SMILES: O=C(N1CCN(CC1)C12CC3CC(C2)CC(C1)C3)Cn1nnnc1N
• InChI: InChI=1S/C17H27N7O/c18-16-19-20-21-24(16)11-15(25)22-1-3-23(4-2-22)17-8-12-5-13(9-17)7-14(6-12)10-17/h12-14H,1-11H2,(H2,18,19,21)
• InChIKey: RIRBRWYFOJMPON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(adamantan-1-yl)piperazin-1-yl]-2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[4-(adamantan-1-yl)piperazin-1-yl]-2-(5-amino-1,2,3,4-tetrazol-1-yl)ethanone
• 别名: 1-{2-[4-(1-adamantyl)piperazin-1-yl]-2-oxoethyl}-1H-tetrazol-5-amine

理论计算性质

JChem

• Acid pKa: 17.289204
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.8601682
• LogD (pH = 7.4): -1.207562
• Log P: 0.26495457
• 摩尔折射率: 107.0754 cm^3
• 极化性: 35.853756 Å^3
• 极化表面积: 93.17 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: 1
• Log P: 1.12
• LOG S: -2.67
• 极化表面积: 93.17 Å^2
• 可自由旋转的化学键: 3