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

• ChemBase编号: 776078
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: N1(C(=O)c2cnccc2)C[C@@H]2N(CC(=O)Nc3ccccc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cccnc1)Nc1ccccc1
• InChI: InChI=1S/C21H24N4O2/c26-20(23-18-6-2-1-3-7-18)15-24-12-16-8-9-19(24)14-25(13-16)21(27)17-5-4-10-22-11-17/h1-7,10-11,16,19H,8-9,12-15H2,(H,23,26)/t16-,19-/m1/s1
• InChIKey: ZGEARQMJVAIPPM-VQIMIIECSA-N

名称和登记号

名称

• IUPAC标准名: N-phenyl-2-[(1R,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• IUPAC传统名: N-phenyl-2-[(1R,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• 别名: N-phenyl-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: 13.500663
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.38788402
• LogD (pH = 7.4): 1.3371478
• Log P: 1.3830568
• 摩尔折射率: 105.0063 cm^3
• 极化性: 39.698112 Å^3
• 极化表面积: 65.54 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: 4
• 质子供体: 1
• Log P: 1.38
• LOG S: -3.04
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4