(1S,5R)-N-(2-fluorophenyl)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

• ChemBase编号: 513380
• 分子式: C20H21FN4O2
• 平均质量: 368.4047432
• 单一同位素质量: 368.16485415
• SMILES: N1(C(=O)c2cnccc2)C[C@@H]2N(C(=O)Nc3c(F)cccc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cccnc1)Nc1ccccc1F
• InChI: InChI=1S/C20H21FN4O2/c21-17-5-1-2-6-18(17)23-20(27)25-12-14-7-8-16(25)13-24(11-14)19(26)15-4-3-9-22-10-15/h1-6,9-10,14,16H,7-8,11-13H2,(H,23,27)/t14-,16+/m0/s1
• InChIKey: AFPRAJIWBHQYGG-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-N-(2-fluorophenyl)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• IUPAC传统名: (1S,5R)-N-(2-fluorophenyl)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• 别名: (1S*,5R*)-N-(2-fluorophenyl)-3-(3-pyridinylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 11.408015
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7431278
• LogD (pH = 7.4): 1.7479637
• Log P: 1.7480668
• 摩尔折射率: 100.2638 cm^3
• 极化性: 37.16904 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.51
• LOG S: -2.32
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 2