(1S,5R)-N-(4-fluorophenyl)-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 586940
• 分子式: C18H19FN4O2S
• 平均质量: 374.4324632
• 单一同位素质量: 374.12127509
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)Nc3ccc(F)cc3)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: Fc1ccc(cc1)NC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C18H19FN4O2S/c19-13-2-4-14(5-3-13)21-18(25)22-7-12-1-6-16(9-22)23(17(12)24)8-15-10-26-11-20-15/h2-5,10-12,16H,1,6-9H2,(H,21,25)/t12-,16+/m0/s1
• InChIKey: QAALJVXZEMMWQQ-BLLLJJGKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-N-(4-fluorophenyl)-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1S,5R)-N-(4-fluorophenyl)-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1S*,5R*)-N-(4-fluorophenyl)-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.7
• LOG S: -2.53
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 3

JChem

• 质子供体: 1
• LogD (pH = 5.5): 1.6897287
• LogD (pH = 7.4): 1.6898702
• Log P: 1.6898723
• 摩尔折射率: 96.451 cm^3
• 极化性: 36.12369 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.702218
• 质子受体: 3