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

• ChemBase编号: 557304
• 分子式: C22H31FN4
• 平均质量: 370.5067432
• 单一同位素质量: 370.25327523
• SMILES: c1(c(n(nc1C)CC)C)CN1[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1
• Canonical SMILES: CCn1nc(c(c1C)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C22H31FN4/c1-4-27-17(3)22(16(2)24-27)15-26-13-19-7-10-21(26)14-25(12-19)11-18-5-8-20(23)9-6-18/h5-6,8-9,19,21H,4,7,10-15H2,1-3H3/t19-,21+/m0/s1
• InChIKey: OPKBQKLUIPLPQV-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(4-fluorobenzyl)-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): 0.33369666
• LogD (pH = 7.4): 2.362536
• Log P: 3.3146229
• 摩尔折射率: 120.6944 cm^3
• 极化性: 41.669537 Å^3
• 极化表面积: 24.3 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: 3
• 质子供体: 0
• Log P: 3.02
• LOG S: -3.47
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5