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

• ChemBase编号: 794099
• 分子式: C25H30N4
• 平均质量: 386.5325
• 单一同位素质量: 386.24704698
• SMILES: c1(cn(nc1C)c1ccccc1)CN1C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: Cc1nn(cc1CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1)c1ccccc1
• InChI: InChI=1S/C25H30N4/c1-20-23(18-29(26-20)24-10-6-3-7-11-24)17-27-14-22-12-13-25(19-27)28(16-22)15-21-8-4-2-5-9-21/h2-11,18,22,25H,12-17,19H2,1H3/t22-,25+/m0/s1
• InChIKey: GHYRUOFKDVENED-WIOPSUGQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-benzyl-3-[(3-methyl-1-phenyl-1H-pyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-benzyl-3-[(3-methyl-1-phenylpyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-benzyl-3-[(3-methyl-1-phenyl-1H-pyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2142062
• LogD (pH = 7.4): 3.2904596
• Log P: 4.27351
• 摩尔折射率: 120.038 cm^3
• 极化性: 47.014046 Å^3
• 极化表面积: 24.3 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 3.93
• LOG S: -4.37
• 极化表面积: 24.3 Å^2