6-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N-ethyl-N-methylpyridine-3-carboxamide

• ChemBase编号: 605179
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: N1(c2ncc(C(=O)N(CC)C)cc2)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: CCN(C(=O)c1ccc(nc1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1)C
• InChI: InChI=1S/C23H30N4O/c1-3-25(2)23(28)20-10-12-22(24-13-20)27-16-19-9-11-21(17-27)26(15-19)14-18-7-5-4-6-8-18/h4-8,10,12-13,19,21H,3,9,11,14-17H2,1-2H3/t19-,21-/m1/s1
• InChIKey: GWAPDRTYBQUYPH-TZIWHRDSSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N-ethyl-N-methylpyridine-3-carboxamide
• IUPAC传统名: 6-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N-ethyl-N-methylpyridine-3-carboxamide
• 别名: 6-[(1R*,5R*)-6-benzyl-3,6-diazabicyclo[3.2.2]non-3-yl]-N-ethyl-N-methylnicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.83525705
• LogD (pH = 7.4): 2.6050441
• Log P: 3.254554
• 摩尔折射率: 114.7477 cm^3
• 极化性: 43.3269 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.46
• LOG S: -4.06
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 5