(1S,5R)-3-(3-methoxy-2,2-dimethylpropanoyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 345042
• 分子式: C17H25N3O3S
• 平均质量: 351.4637
• 单一同位素质量: 351.16166268
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)C(COC)(C)C)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: COCC(C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1)(C)C
• InChI: InChI=1S/C17H25N3O3S/c1-17(2,10-23-3)16(22)19-6-12-4-5-14(8-19)20(15(12)21)7-13-9-24-11-18-13/h9,11-12,14H,4-8,10H2,1-3H3/t12-,14+/m0/s1
• InChIKey: LMOYEQQEKGWCKQ-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(3-methoxy-2,2-dimethylpropanoyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(3-methoxy-2,2-dimethylpropanoyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(3-methoxy-2,2-dimethylpropanoyl)-6-(1,3-thiazol-4-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): 0.8012188
• LogD (pH = 7.4): 0.8013613
• Log P: 0.8013631
• 摩尔折射率: 91.3311 cm^3
• 极化性: 35.602226 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.07
• LOG S: -3.13
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5