(1S,5R)-3-(oxan-4-yl)-6-[3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 817929
• 分子式: C17H24N8O2
• 平均质量: 372.42486
• 单一同位素质量: 372.20222205
• SMILES: c1(c(n2nnnc2)n[nH]c1)C(=O)N1[C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1
• Canonical SMILES: O=C(c1c[nH]nc1n1cnnn1)N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1
• InChI: InChI=1S/C17H24N8O2/c26-17(15-7-18-20-16(15)25-11-19-21-22-25)24-9-12-1-2-14(24)10-23(8-12)13-3-5-27-6-4-13/h7,11-14H,1-6,8-10H2,(H,18,20)/t12-,14+/m0/s1
• InChIKey: IUEMHLTYBUUURR-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(oxan-4-yl)-6-[3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-(oxan-4-yl)-6-[3-(1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(tetrahydro-2H-pyran-4-yl)-6-{[3-(1H-tetrazol-1-yl)-1H-pyrazol-4-yl]carbonyl}-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 12.969033
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.7665691
• LogD (pH = 7.4): -2.3942893
• Log P: -0.41430408
• 摩尔折射率: 102.2126 cm^3
• 极化性: 36.87553 Å^3
• 极化表面积: 105.06 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: 7
• 质子供体: 1
• Log P: 0.39
• LOG S: -2.25
• 极化表面积: 105.06 Å^2
• 可自由旋转的化学键: 3