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

• ChemBase编号: 746747
• 分子式: C19H21FN4O2S
• 平均质量: 388.4590432
• 单一同位素质量: 388.13692515
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)NCc3ccc(F)cc3)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: Fc1ccc(cc1)CNC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C19H21FN4O2S/c20-15-4-1-13(2-5-15)7-21-19(26)23-8-14-3-6-17(10-23)24(18(14)25)9-16-11-27-12-22-16/h1-2,4-5,11-12,14,17H,3,6-10H2,(H,21,26)/t14-,17+/m0/s1
• InChIKey: MRACWIJGRKVSIY-WMLDXEAASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.009888
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3966333
• LogD (pH = 7.4): 1.396775
• Log P: 1.3967769
• 摩尔折射率: 99.5052 cm^3
• 极化性: 37.959923 Å^3
• 极化表面积: 65.54 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: 3
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.83
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4