(1R,5R)-6-benzyl-3-(1-phenyl-1H-pyrazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 397762
• 分子式: C24H26N4O
• 平均质量: 386.48944
• 单一同位素质量: 386.21066147
• SMILES: c1(C(=O)N2C[C@@H]3N(C[C@H](C2)CC3)Cc2ccccc2)cn(nc1)c1ccccc1
• Canonical SMILES: O=C(c1cnn(c1)c1ccccc1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C24H26N4O/c29-24(21-13-25-28(17-21)22-9-5-2-6-10-22)27-16-20-11-12-23(18-27)26(15-20)14-19-7-3-1-4-8-19/h1-10,13,17,20,23H,11-12,14-16,18H2/t20-,23-/m1/s1
• InChIKey: UNRLSCDLPGNFGJ-NFBKMPQASA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-benzyl-3-(1-phenyl-1H-pyrazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-benzyl-3-(1-phenylpyrazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-benzyl-3-[(1-phenyl-1H-pyrazol-4-yl)carbonyl]-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): 0.78617364
• LogD (pH = 7.4): 2.558237
• Log P: 3.4987357
• 摩尔折射率: 115.7756 cm^3
• 极化性: 44.65998 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 2.95
• LOG S: -4.54
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4