(1S,5R)-N-(2,4-dimethylphenyl)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

• ChemBase编号: 438163
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: N1(C(=O)Nc2c(cc(cc2)C)C)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccncc1
• Canonical SMILES: Cc1ccc(c(c1)C)NC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccncc1
• InChI: InChI=1S/C22H28N4O/c1-16-3-6-21(17(2)11-16)24-22(27)26-14-19-4-5-20(26)15-25(13-19)12-18-7-9-23-10-8-18/h3,6-11,19-20H,4-5,12-15H2,1-2H3,(H,24,27)/t19-,20+/m0/s1
• InChIKey: WBCNGILYSOZGGL-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-N-(2,4-dimethylphenyl)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• IUPAC传统名: (1S,5R)-N-(2,4-dimethylphenyl)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• 别名: (1S*,5R*)-N-(2,4-dimethylphenyl)-3-(4-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.961252
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8192355
• LogD (pH = 7.4): 2.5834439
• Log P: 3.2756119
• 摩尔折射率: 109.8007 cm^3
• 极化性: 41.52974 Å^3
• 极化表面积: 48.47 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: 2.52
• LOG S: -2.71
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 3