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

• ChemBase编号: 610220
• 分子式: C17H25N7O2
• 平均质量: 359.4261
• 单一同位素质量: 359.20697308
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)CCCn1nnnc1)Cc1c(onc1C)C
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1c(C)noc1C)CN(C2)CCCn1cnnn1
• InChI: InChI=1S/C17H25N7O2/c1-12-16(13(2)26-19-12)10-24-15-5-4-14(17(24)25)8-22(9-15)6-3-7-23-11-18-20-21-23/h11,14-15H,3-10H2,1-2H3/t14-,15+/m0/s1
• InChIKey: WXZGKAIVWBAXKI-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-[3-(1H-1,2,3,4-tetrazol-1-yl)propyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-[3-(1,2,3,4-tetrazol-1-yl)propyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-[(3,5-dimethylisoxazol-4-yl)methyl]-3-[3-(1H-tetrazol-1-yl)propyl]-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): -3.1301546
• LogD (pH = 7.4): -1.3598481
• Log P: -0.3910643
• 摩尔折射率: 109.7596 cm^3
• 极化性: 36.0326 Å^3
• 极化表面积: 93.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.23
• LOG S: -3.33
• 极化表面积: 93.18 Å^2
• 可自由旋转的化学键: 6