N-benzyl-2-[(1S,5R)-6-(3-methylbut-2-en-1-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide

• ChemBase编号: 357038
• 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)CC(=O)NCc1ccccc1)CC=C(C)C
• Canonical SMILES: O=C(CN1C[C@@H]2CC[C@H](C1)N(C2=O)CC=C(C)C)NCc1ccccc1
• InChI: InChI=1S/C21H29N3O2/c1-16(2)10-11-24-19-9-8-18(21(24)26)13-23(14-19)15-20(25)22-12-17-6-4-3-5-7-17/h3-7,10,18-19H,8-9,11-15H2,1-2H3,(H,22,25)/t18-,19+/m0/s1
• InChIKey: MCEDLMKKPUAWOJ-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-2-[(1S,5R)-6-(3-methylbut-2-en-1-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• IUPAC传统名: N-benzyl-2-[(1S,5R)-6-(3-methylbut-2-en-1-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• 别名: N-benzyl-2-[(1S*,5R*)-6-(3-methyl-2-buten-1-yl)-7-oxo-3,6-diazabicyclo[3.2.2]non-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.31428
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3469916
• LogD (pH = 7.4): 1.7600943
• Log P: 1.9282752
• 摩尔折射率: 104.0671 cm^3
• 极化性: 40.19462 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.22
• LOG S: -4.54
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6