(1R,5R)-6-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 564732
• 分子式: C20H25FN4O2
• 平均质量: 372.4365032
• 单一同位素质量: 372.19615428
• SMILES: N1(c2ncccn2)C[C@@H]2N(Cc3c(cc(c(c3)OC)OC)F)C[C@H](C1)CC2
• Canonical SMILES: COc1cc(CN2C[C@H]3CC[C@@H]2CN(C3)c2ncccn2)c(cc1OC)F
• InChI: InChI=1S/C20H25FN4O2/c1-26-18-8-15(17(21)9-19(18)27-2)12-24-10-14-4-5-16(24)13-25(11-14)20-22-6-3-7-23-20/h3,6-9,14,16H,4-5,10-13H2,1-2H3/t14-,16-/m1/s1
• InChIKey: VTTBWHAWXDZYFA-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(2-fluoro-4,5-dimethoxybenzyl)-3-(2-pyrimidinyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.79469377
• LogD (pH = 7.4): 2.440301
• Log P: 2.8056035
• 摩尔折射率: 102.7238 cm^3
• 极化性: 38.78419 Å^3
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.16
• LOG S: -3.61
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 5