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

• ChemBase编号: 865186
• 分子式: C16H20N6O2
• 平均质量: 328.369
• 单一同位素质量: 328.16477391
• SMILES: N1(C(=O)c2cc(n3nnnc3)ccc2O)C[C@H]2N(C[C@@H](C1)CC2)C
• Canonical SMILES: CN1C[C@@H]2CC[C@H]1CN(C2)C(=O)c1cc(ccc1O)n1cnnn1
• InChI: InChI=1S/C16H20N6O2/c1-20-7-11-2-3-13(20)9-21(8-11)16(24)14-6-12(4-5-15(14)23)22-10-17-18-19-22/h4-6,10-11,13,23H,2-3,7-9H2,1H3/t11-,13-/m0/s1
• InChIKey: CTYVWAZXIBMYRT-AAEUAGOBSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5S)-6-methyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-4-(1H-1,2,3,4-tetrazol-1-yl)phenol
• IUPAC传统名: 2-[(1S,5S)-6-methyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-4-(1,2,3,4-tetrazol-1-yl)phenol
• 别名: 2-{[(1S*,5S*)-6-methyl-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}-4-(1H-tetrazol-1-yl)phenol

理论计算性质

JChem

• Acid pKa: 8.813912
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5839183
• LogD (pH = 7.4): 0.16011359
• Log P: 0.5423683
• 摩尔折射率: 91.7171 cm^3
• 极化性: 33.924095 Å^3
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.02
• LOG S: -2.34
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 2