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

• ChemBase编号: 619103
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: N1(c2c(C(=O)N)cccn2)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: NC(=O)c1cccnc1N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C20H24N4O/c21-19(25)18-7-4-10-22-20(18)24-13-16-8-9-17(14-24)23(12-16)11-15-5-2-1-3-6-15/h1-7,10,16-17H,8-9,11-14H2,(H2,21,25)/t16-,17-/m1/s1
• InChIKey: YCWNWAWHJZZJQW-IAGOWNOFSA-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]pyridine-3-carboxamide
• IUPAC传统名: 2-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyridine-3-carboxamide
• 别名: 2-[(1R*,5R*)-6-benzyl-3,6-diazabicyclo[3.2.2]non-3-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.74441
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.07827825
• LogD (pH = 7.4): 1.8496302
• Log P: 2.450394
• 摩尔折射率: 100.2057 cm^3
• 极化性: 37.79848 Å^3
• 极化表面积: 62.46 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: 2.05
• LOG S: -3.4
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 4