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

• ChemBase编号: 517254
• 分子式: C17H23N7O3
• 平均质量: 373.40962
• 单一同位素质量: 373.18623763
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)Cn3nnnc3C)C[C@H]1CC2)Cc1c(onc1C)C
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C)Cn1nnnc1C
• InChI: InChI=1S/C17H23N7O3/c1-10-15(11(2)27-19-10)8-23-14-5-4-13(17(23)26)6-22(7-14)16(25)9-24-12(3)18-20-21-24/h13-14H,4-9H2,1-3H3/t13-,14+/m0/s1
• InChIKey: VQDDIUIFHIVMEY-UONOGXRCSA-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-(5-methyl-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-(5-methyl-1,2,3,4-tetrazol-1-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-[(3,5-dimethylisoxazol-4-yl)methyl]-3-[(5-methyl-1H-tetrazol-1-yl)acetyl]-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): -1.2282541
• LogD (pH = 7.4): -1.2282115
• Log P: -1.2282109
• 摩尔折射率: 109.016 cm^3
• 极化性: 35.797615 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: -1.01
• LOG S: -2.37
• 极化表面积: 110.25 Å^2
• 可自由旋转的化学键: 4