N-(4-{[(1R,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}phenyl)acetamide

• ChemBase编号: 642933
• 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(C[C@H](C1)CC2)Cc1ccc(NC(=O)C)cc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cccnc1
• InChI: InChI=1S/C22H26N4O2/c1-16(27)24-20-7-4-17(5-8-20)12-25-13-18-6-9-21(25)15-26(14-18)22(28)19-3-2-10-23-11-19/h2-5,7-8,10-11,18,21H,6,9,12-15H2,1H3,(H,24,27)/t18-,21-/m1/s1
• InChIKey: HUOGHZPLGCSVBW-WIYYLYMNSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[(1R,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}phenyl)acetamide
• IUPAC传统名: N-(4-{[(1R,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}phenyl)acetamide
• 别名: N-(4-{[(1R*,5R*)-3-(pyridin-3-ylcarbonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.355076
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0490577
• LogD (pH = 7.4): 0.71920025
• Log P: 1.432955
• 摩尔折射率: 110.12 cm^3
• 极化性: 41.53431 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: 0.33
• LOG S: -3.55
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4