(1S,5R)-6-(3-methylbut-2-en-1-yl)-3-[3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 579464
• 分子式: C17H22N8O2
• 平均质量: 370.40898
• 单一同位素质量: 370.18657198
• SMILES: c1(c(n2nnnc2)n[nH]c1)C(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1c[nH]nc1n1cnnn1)C
• InChI: InChI=1S/C17H22N8O2/c1-11(2)5-6-24-13-4-3-12(16(24)26)8-23(9-13)17(27)14-7-18-20-15(14)25-10-19-21-22-25/h5,7,10,12-13H,3-4,6,8-9H2,1-2H3,(H,18,20)/t12-,13+/m0/s1
• InChIKey: QNNDFJZYKOXVLN-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(3-methylbut-2-en-1-yl)-3-[3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(3-methylbut-2-en-1-yl)-3-[3-(1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(3-methyl-2-buten-1-yl)-3-{[3-(1H-tetrazol-1-yl)-1H-pyrazol-4-yl]carbonyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 12.986016
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.32620278
• LogD (pH = 7.4): 0.3262186
• Log P: 0.32621995
• 摩尔折射率: 102.5285 cm^3
• 极化性: 36.35916 Å^3
• 极化表面积: 112.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.52
• LOG S: -2.77
• 极化表面积: 112.9 Å^2
• 可自由旋转的化学键: 4