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

• ChemBase编号: 832559
• 分子式: C17H19N3O4S
• 平均质量: 361.41546
• 单一同位素质量: 361.1096271
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3oc(cc3)OC)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: COc1ccc(o1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C17H19N3O4S/c1-23-15-5-4-14(24-15)17(22)19-6-11-2-3-13(8-19)20(16(11)21)7-12-9-25-10-18-12/h4-5,9-11,13H,2-3,6-8H2,1H3/t11-,13+/m0/s1
• InChIKey: IHNCTBWPDNUHBU-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(5-methoxyfuran-2-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(5-methoxyfuran-2-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(5-methoxy-2-furoyl)-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): 0.4853686
• LogD (pH = 7.4): 0.48551035
• Log P: 0.48551217
• 摩尔折射率: 89.8807 cm^3
• 极化性: 34.551422 Å^3
• 极化表面积: 75.88 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: 0.76
• LOG S: -2.48
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 4