1-{4-[(3aS,6aS)-1-cyclopentanecarbonyl-octahydropyrrolo[2,3-c]pyrrole-5-carbonyl]-1H-pyrazol-3-yl}-1H-1,2,3,4-tetrazole

• ChemBase编号: 377843
• 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]2N(C(=O)C3CCCC3)CC[C@H]2C1
• Canonical SMILES: O=C(N1CC[C@@H]2[C@H]1CN(C2)C(=O)c1c[nH]nc1n1cnnn1)C1CCCC1
• InChI: InChI=1S/C17H22N8O2/c26-16(11-3-1-2-4-11)24-6-5-12-8-23(9-14(12)24)17(27)13-7-18-20-15(13)25-10-19-21-22-25/h7,10-12,14H,1-6,8-9H2,(H,18,20)/t12-,14+/m0/s1
• InChIKey: HDMCEFKSMXLLFX-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3aS,6aS)-1-cyclopentanecarbonyl-octahydropyrrolo[2,3-c]pyrrole-5-carbonyl]-1H-pyrazol-3-yl}-1H-1,2,3,4-tetrazole
• IUPAC传统名: 1-{4-[(3aS,6aS)-1-cyclopentanecarbonyl-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl]-1H-pyrazol-3-yl}-1,2,3,4-tetrazole
• 别名: (3aS,6aS)-1-(cyclopentylcarbonyl)-5-{[3-(1H-tetrazol-1-yl)-1H-pyrazol-4-yl]carbonyl}octahydropyrrolo[3,4-b]pyrrole

理论计算性质

JChem

• Acid pKa: 12.988142
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.07575089
• LogD (pH = 7.4): 0.07576772
• Log P: 0.07576906
• 摩尔折射率: 100.0085 cm^3
• 极化性: 35.898914 Å^3
• 极化表面积: 112.9 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: -1.27
• LOG S: -2.13
• 极化表面积: 112.9 Å^2
• 可自由旋转的化学键: 3