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

• ChemBase编号: 676416
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1nccs1)Cc1c(onc1C)C
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1c(C)noc1C)CN(C2)Cc1nccs1
• InChI: InChI=1S/C17H22N4O2S/c1-11-15(12(2)23-19-11)9-21-14-4-3-13(17(21)22)7-20(8-14)10-16-18-5-6-24-16/h5-6,13-14H,3-4,7-10H2,1-2H3/t13-,14+/m0/s1
• InChIKey: WMXGJMIYDHDNCN-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-(1,3-thiazol-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(1,3-thiazol-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-[(3,5-dimethyl-4-isoxazolyl)methyl]-3-(1,3-thiazol-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.13688214
• LogD (pH = 7.4): 0.78173363
• Log P: 0.82422155
• 摩尔折射率: 92.4766 cm^3
• 极化性: 35.108776 Å^3
• 极化表面积: 62.47 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: 5
• 质子供体: 0
• Log P: 1.88
• LOG S: -3.33
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4