N-(4-{[(1S,5R)-6-(cyclobutylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}phenyl)acetamide

• ChemBase编号: 822353
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1ccc(NC(=O)C)cc1)CC1CCC1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1
• InChI: InChI=1S/C21H29N3O2/c1-15(25)22-19-8-5-17(6-9-19)11-23-13-18-7-10-20(14-23)24(21(18)26)12-16-3-2-4-16/h5-6,8-9,16,18,20H,2-4,7,10-14H2,1H3,(H,22,25)/t18-,20+/m0/s1
• InChIKey: GAKJTHVVKGBAQE-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[(1S,5R)-6-(cyclobutylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}phenyl)acetamide
• IUPAC传统名: N-(4-{[(1S,5R)-6-(cyclobutylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}phenyl)acetamide
• 别名: N-(4-{[(1S*,5R*)-6-(cyclobutylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]non-3-yl]methyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.355078
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.31539896
• LogD (pH = 7.4): 1.4467598
• Log P: 2.1351686
• 摩尔折射率: 103.5514 cm^3
• 极化性: 39.69198 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.42
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5