5-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]quinoxaline

• ChemBase编号: 728629
• 分子式: C23H23FN4O
• 平均质量: 390.4533232
• 单一同位素质量: 390.1855896
• SMILES: N1(C(=O)c2c3nccnc3ccc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1cccc2c1nccn2
• InChI: InChI=1S/C23H23FN4O/c24-18-7-4-16(5-8-18)12-27-13-17-6-9-19(15-27)28(14-17)23(29)20-2-1-3-21-22(20)26-11-10-25-21/h1-5,7-8,10-11,17,19H,6,9,12-15H2/t17-,19+/m0/s1
• InChIKey: HIRPXIXFOURFBH-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]quinoxaline
• IUPAC传统名: 5-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]quinoxaline
• 别名: 5-{[(1S*,5R*)-3-(4-fluorobenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}quinoxaline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.62593436
• LogD (pH = 7.4): 2.351522
• Log P: 2.8814516
• 摩尔折射率: 109.0227 cm^3
• 极化性: 42.935093 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 1.0
• LOG S: -2.9
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3