2-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N-methylpyridine-3-carboxamide

• ChemBase编号: 641820
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: N1(c2c(C(=O)NC)cccn2)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: CNC(=O)c1cccnc1N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C21H26N4O/c1-22-21(26)19-8-5-11-23-20(19)25-14-17-9-10-18(15-25)24(13-17)12-16-6-3-2-4-7-16/h2-8,11,17-18H,9-10,12-15H2,1H3,(H,22,26)/t17-,18-/m1/s1
• InChIKey: BNPNQWFMFRSULF-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N-methylpyridine-3-carboxamide
• IUPAC传统名: 2-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N-methylpyridine-3-carboxamide
• 别名: 2-[(1R*,5R*)-6-benzyl-3,6-diazabicyclo[3.2.2]non-3-yl]-N-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.107813
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3027338
• LogD (pH = 7.4): 2.073455
• Log P: 2.67407
• 摩尔折射率: 105.1024 cm^3
• 极化性: 39.641544 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.6
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4