(1S,6R)-9-{[1-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 864129
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: n1(ncc(c1)CN1[C@H]2CC(=O)NC[C@@H]1CC2)c1cc(c(cc1)C)C
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)Cc1cnn(c1)c1ccc(c(c1)C)C
• InChI: InChI=1S/C19H24N4O/c1-13-3-4-17(7-14(13)2)23-12-15(9-21-23)11-22-16-5-6-18(22)10-20-19(24)8-16/h3-4,7,9,12,16,18H,5-6,8,10-11H2,1-2H3,(H,20,24)/t16-,18+/m1/s1
• InChIKey: LAZHUKZOENDAJH-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-{[1-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-{[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-{[1-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 14.292364
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.369365
• LogD (pH = 7.4): 1.3804289
• Log P: 2.51284
• 摩尔折射率: 95.4601 cm^3
• 极化性: 36.942997 Å^3
• 极化表面积: 50.16 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: 2.64
• LOG S: -3.82
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3