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

• ChemBase编号: 847697
• 分子式: C16H21N7O3
• 平均质量: 359.38304
• 单一同位素质量: 359.17058757
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)Cn3nnnc3)C[C@H]1CC2)Cc1c(onc1C)C
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C)Cn1cnnn1
• InChI: InChI=1S/C16H21N7O3/c1-10-14(11(2)26-18-10)7-23-13-4-3-12(16(23)25)5-21(6-13)15(24)8-22-9-17-19-20-22/h9,12-13H,3-8H2,1-2H3/t12-,13+/m0/s1
• InChIKey: WCFRNDAAEJQVAT-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.3513185
• LogD (pH = 7.4): -1.3512763
• Log P: -1.3512757
• 摩尔折射率: 104.5753 cm^3
• 极化性: 34.05045 Å^3
• 极化表面积: 110.25 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: 7
• 质子供体: 0
• Log P: -0.74
• LOG S: -2.5
• 极化表面积: 110.25 Å^2
• 可自由旋转的化学键: 4