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

• ChemBase编号: 388629
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)N2C[C@@H]3N([C@H](CC2)CC3)C)cc1
• Canonical SMILES: CN1[C@H]2CC[C@@H]1CN(CC2)C(=O)c1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C20H26N4O/c1-14-12-15(2)24(21-14)18-6-4-16(5-7-18)20(25)23-11-10-17-8-9-19(13-23)22(17)3/h4-7,12,17,19H,8-11,13H2,1-3H3/t17-,19+/m0/s1
• InChIKey: IMIWXKXDNWWZTI-PKOBYXMFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.95175225
• LogD (pH = 7.4): 0.7336022
• Log P: 2.1203992
• 摩尔折射率: 100.8296 cm^3
• 极化性: 38.567337 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.96
• LOG S: -3.34
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2