(1S,5R)-N-(4-fluorophenyl)-7-oxo-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 343437
• 分子式: C20H21FN4O2
• 平均质量: 368.4047432
• 单一同位素质量: 368.16485415
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)Nc3ccc(F)cc3)C[C@H]1CC2)Cc1ncccc1
• Canonical SMILES: Fc1ccc(cc1)NC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C20H21FN4O2/c21-15-5-7-16(8-6-15)23-20(27)24-11-14-4-9-18(13-24)25(19(14)26)12-17-3-1-2-10-22-17/h1-3,5-8,10,14,18H,4,9,11-13H2,(H,23,27)/t14-,18+/m0/s1
• InChIKey: CZQOJPVXKJWLPC-KBXCAEBGSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-N-(4-fluorophenyl)-7-oxo-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1S,5R)-N-(4-fluorophenyl)-7-oxo-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1S*,5R*)-N-(4-fluorophenyl)-7-oxo-6-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.702218
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7957344
• LogD (pH = 7.4): 1.8131795
• Log P: 1.8134071
• 摩尔折射率: 99.0857 cm^3
• 极化性: 37.374035 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.98
• LOG S: -1.42
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 3