(1S,6R)-9-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane

• ChemBase编号: 847236
• 分子式: C19H26N4
• 平均质量: 310.43654
• 单一同位素质量: 310.21574685
• SMILES: c1(c(n(nc1C)c1ccccc1)C)CN1[C@@H]2CC[C@H]1CNCC2
• Canonical SMILES: Cc1nn(c(c1CN1[C@H]2CCNC[C@@H]1CC2)C)c1ccccc1
• InChI: InChI=1S/C19H26N4/c1-14-19(13-22-16-8-9-18(22)12-20-11-10-16)15(2)23(21-14)17-6-4-3-5-7-17/h3-7,16,18,20H,8-13H2,1-2H3/t16-,18+/m1/s1
• InChIKey: XXAHCGQFFUTVLT-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane
• IUPAC传统名: (1S,6R)-9-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane
• 别名: (1S*,6R*)-9-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 2.68
• LOG S: -2.74
• 极化表面积: 33.09 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.7145894
• LogD (pH = 7.4): -0.5998409
• Log P: 2.3807557
• 摩尔折射率: 95.2058 cm^3
• 极化性: 37.298737 Å^3
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 3