(1S,5R)-N-(2,3-dimethylphenyl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

• ChemBase编号: 460105
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: N1(C(=O)Nc2c(c(ccc2)C)C)[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1)Nc1cccc(c1C)C
• InChI: InChI=1S/C22H28N4O/c1-16-6-5-8-21(17(16)2)24-22(27)26-13-18-9-10-20(26)15-25(12-18)14-19-7-3-4-11-23-19/h3-8,11,18,20H,9-10,12-15H2,1-2H3,(H,24,27)/t18-,20+/m0/s1
• InChIKey: DHEJYGOTKRSXRH-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-N-(2,3-dimethylphenyl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• IUPAC传统名: (1S,5R)-N-(2,3-dimethylphenyl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• 别名: (1S*,5R*)-N-(2,3-dimethylphenyl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 2.52
• LOG S: -2.71

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.579986
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7258921
• LogD (pH = 7.4): 3.1713893
• Log P: 3.3570838
• 摩尔折射率: 109.2785 cm^3
• 极化性: 41.53118 Å^3
• 极化表面积: 48.47 Å^2