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

• ChemBase编号: 440550
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: N1(C(=O)c2cnccc2)C[C@@H]2N(CC(=O)NCc3ccccc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cccnc1)NCc1ccccc1
• InChI: InChI=1S/C22H26N4O2/c27-21(24-11-17-5-2-1-3-6-17)16-25-13-18-8-9-20(25)15-26(14-18)22(28)19-7-4-10-23-12-19/h1-7,10,12,18,20H,8-9,11,13-16H2,(H,24,27)/t18-,20-/m1/s1
• InChIKey: BHWUURRBLJDVED-UYAOXDASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.06792
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.21267775
• LogD (pH = 7.4): 0.99653584
• Log P: 1.0899614
• 摩尔折射率: 108.0605 cm^3
• 极化性: 41.547924 Å^3
• 极化表面积: 65.54 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: 4
• 质子供体: 1
• Log P: 1.05
• LOG S: -2.86
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5