(1S,5R)-6-methyl-3-{2-[3-(1H-1,2,3,4-tetrazol-1-yl)phenoxy]acetyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 685093
• 分子式: C17H20N6O3
• 平均质量: 356.3791
• 单一同位素质量: 356.15968853
• SMILES: C1(=O)N([C@H]2CN(C(=O)COc3cc(n4nnnc4)ccc3)C[C@@H]1CC2)C
• Canonical SMILES: CN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)COc1cccc(c1)n1cnnn1
• InChI: InChI=1S/C17H20N6O3/c1-21-14-6-5-12(17(21)25)8-22(9-14)16(24)10-26-15-4-2-3-13(7-15)23-11-18-19-20-23/h2-4,7,11-12,14H,5-6,8-10H2,1H3/t12-,14+/m0/s1
• InChIKey: BUBOVPGWCVMMRE-GXTWGEPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.565006
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.2709387
• LogD (pH = 7.4): -0.27093855
• Log P: -0.27093855
• 摩尔折射率: 94.701 cm^3
• 极化性: 35.772854 Å^3
• 极化表面积: 93.45 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: 0
• Log P: -0.34
• LOG S: -2.82
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 4