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

• ChemBase编号: 695430
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1)Cc1ccc(NC(=O)C)cc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1
• InChI: InChI=1S/C21H31N3O2/c1-16(25)22-19-5-2-17(3-6-19)12-23-13-18-4-7-21(23)15-24(14-18)20-8-10-26-11-9-20/h2-3,5-6,18,20-21H,4,7-15H2,1H3,(H,22,25)/t18-,21-/m1/s1
• InChIKey: DTEWZBMSXFKLHU-WIYYLYMNSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}phenyl)acetamide
• IUPAC传统名: N-(4-{[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}phenyl)acetamide
• 别名: N-(4-{[(1S*,5R*)-3-(tetrahydro-2H-pyran-4-yl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.355077
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8904849
• LogD (pH = 7.4): 0.15859856
• Log P: 1.5307448
• 摩尔折射率: 105.8107 cm^3
• 极化性: 40.70478 Å^3
• 极化表面积: 44.81 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: 2.8
• LOG S: -4.2
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4