2-[(1R,5S)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]-6-(4-fluorophenyl)-7-methyl-7H,8H-imidazo[1,2-a]pyrazin-8-one

• ChemBase编号: 700847
• 分子式: C20H20FN5O2
• 平均质量: 381.4035032
• 单一同位素质量: 381.16010313
• SMILES: c1(nc2n(cc(n(c2=O)C)c2ccc(cc2)F)c1)C(=O)N1[C@H]2CC[C@@H]1CNC2
• Canonical SMILES: Fc1ccc(cc1)c1cn2cc(nc2c(=O)n1C)C(=O)N1[C@@H]2CNC[C@H]1CC2
• InChI: InChI=1S/C20H20FN5O2/c1-24-17(12-2-4-13(21)5-3-12)11-25-10-16(23-18(25)20(24)28)19(27)26-14-6-7-15(26)9-22-8-14/h2-5,10-11,14-15,22H,6-9H2,1H3/t14-,15+
• InChIKey: LTNZGKFOWJVXRK-GASCZTMLSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1R,5S)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]-6-(4-fluorophenyl)-7-methyl-7H,8H-imidazo[1,2-a]pyrazin-8-one
• IUPAC传统名: 2-[(1R,5S)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]-6-(4-fluorophenyl)-7-methylimidazo[1,2-a]pyrazin-8-one
• 别名: 2-[(1R*,5S*)-3,8-diazabicyclo[3.2.1]oct-8-ylcarbonyl]-6-(4-fluorophenyl)-7-methylimidazo[1,2-a]pyrazin-8(7H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3534951
• LogD (pH = 7.4): 0.37789142
• Log P: 1.0545815
• 摩尔折射率: 101.7032 cm^3
• 极化性: 37.95543 Å^3
• 极化表面积: 70.47 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: 4
• 质子供体: 1
• Log P: 0.04
• LOG S: -3.33
• 极化表面积: 71.64 Å^2
• 可自由旋转的化学键: 2