(1R,5R)-N,N-dimethyl-6-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 552231
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)N1[C@H]2CN(C(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1nc([nH]c1C)c1ccccc1)N(C)C
• InChI: InChI=1S/C21H27N5O2/c1-14-18(23-19(22-14)16-7-5-4-6-8-16)20(27)26-12-15-9-10-17(26)13-25(11-15)21(28)24(2)3/h4-8,15,17H,9-13H2,1-3H3,(H,22,23)/t15-,17+/m0/s1
• InChIKey: QSXOTFJXFQEWAL-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N,N-dimethyl-6-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-N,N-dimethyl-6-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-N,N-dimethyl-6-[(5-methyl-2-phenyl-1H-imidazol-4-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.562938
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5146754
• LogD (pH = 7.4): 1.5205166
• Log P: 1.5208567
• 摩尔折射率: 118.3767 cm^3
• 极化性: 41.31779 Å^3
• 极化表面积: 72.54 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: 1
• Log P: 2.06
• LOG S: -3.74
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 2