(1R,5R)-6-(1-benzyl-1H-pyrazole-4-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 663213
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c1(C(=O)N2[C@H]3CN(C(=O)N(C)C)C[C@@H](C2)CC3)cn(nc1)Cc1ccccc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1cnn(c1)Cc1ccccc1)N(C)C
• InChI: InChI=1S/C21H27N5O2/c1-23(2)21(28)24-11-17-8-9-19(15-24)26(13-17)20(27)18-10-22-25(14-18)12-16-6-4-3-5-7-16/h3-7,10,14,17,19H,8-9,11-13,15H2,1-2H3/t17-,19+/m0/s1
• InChIKey: IIIAYHHYYPZXKR-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(1-benzyl-1H-pyrazole-4-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-6-(1-benzylpyrazole-4-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-6-[(1-benzyl-1H-pyrazol-4-yl)carbonyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1814661
• LogD (pH = 7.4): 1.1814779
• Log P: 1.181478
• 摩尔折射率: 119.0586 cm^3
• 极化性: 40.644222 Å^3
• 极化表面积: 61.68 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: 0
• Log P: 0.98
• LOG S: -2.82
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 3