(1S,6R)-9-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 635418
• 分子式: C16H21FN2O3
• 平均质量: 308.3479432
• 单一同位素质量: 308.15362076
• SMILES: N1(Cc2c(cc(c(c2)OC)OC)F)[C@H]2CC(=O)NC[C@@H]1CC2
• Canonical SMILES: COc1cc(CN2[C@@H]3CNC(=O)C[C@H]2CC3)c(cc1OC)F
• InChI: InChI=1S/C16H21FN2O3/c1-21-14-5-10(13(17)7-15(14)22-2)9-19-11-3-4-12(19)8-18-16(20)6-11/h5,7,11-12H,3-4,6,8-9H2,1-2H3,(H,18,20)/t11-,12+/m1/s1
• InChIKey: QCDQXZJYDXZVKI-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-(2-fluoro-4,5-dimethoxybenzyl)-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 13.302234
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8202295
• LogD (pH = 7.4): 0.83967996
• Log P: 1.2275381
• 摩尔折射率: 80.1588 cm^3
• 极化性: 31.079638 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 1.51
• LOG S: -2.74
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4