(1S,6R)-9-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}-3,9-diazabicyclo[4.2.1]nonane

• ChemBase编号: 453783
• 分子式: C19H26N4
• 平均质量: 310.43654
• 单一同位素质量: 310.21574685
• SMILES: c1(c(n2nccc2)cc(cc1C)C)CN1[C@@H]2CC[C@H]1CNCC2
• Canonical SMILES: Cc1cc(C)c(c(c1)n1cccn1)CN1[C@H]2CCNC[C@@H]1CC2
• InChI: InChI=1S/C19H26N4/c1-14-10-15(2)18(19(11-14)23-9-3-7-21-23)13-22-16-4-5-17(22)12-20-8-6-16/h3,7,9-11,16-17,20H,4-6,8,12-13H2,1-2H3/t16-,17+/m1/s1
• InChIKey: ZLWVAAIHKCTSNU-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}-3,9-diazabicyclo[4.2.1]nonane
• IUPAC传统名: (1S,6R)-9-{[2,4-dimethyl-6-(pyrazol-1-yl)phenyl]methyl}-3,9-diazabicyclo[4.2.1]nonane
• 别名: (1S*,6R*)-9-[2,4-dimethyl-6-(1H-pyrazol-1-yl)benzyl]-3,9-diazabicyclo[4.2.1]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.37203
• LogD (pH = 7.4): -0.25420505
• Log P: 3.0766668
• 摩尔折射率: 95.547 cm^3
• 极化性: 37.30341 Å^3
• 极化表面积: 33.09 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: 1
• Log P: 3.19
• LOG S: -3.18
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 3