(1S,5R)-6-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}-3-methyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 579512
• 分子式: C20H27FN4
• 平均质量: 342.4535832
• 单一同位素质量: 342.2219751
• SMILES: c1(c(n(nc1C)c1ccc(cc1)F)C)CN1[C@H]2CN(C[C@@H](C1)CC2)C
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1c(C)nn(c1C)c1ccc(cc1)F
• InChI: InChI=1S/C20H27FN4/c1-14-20(13-24-11-16-4-7-19(24)12-23(3)10-16)15(2)25(22-14)18-8-5-17(21)6-9-18/h5-6,8-9,16,19H,4,7,10-13H2,1-3H3/t16-,19+/m0/s1
• InChIKey: QWBMCFYDLHFSSD-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-{[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl}-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}-3-methyl-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.87293625
• LogD (pH = 7.4): 0.71718657
• Log P: 2.8913002
• 摩尔折射率: 100.7915 cm^3
• 极化性: 38.746536 Å^3
• 极化表面积: 24.3 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: 3
• 质子供体: 0
• Log P: 2.96
• LOG S: -3.22
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 3