(1S,5R)-N-(4-acetylphenyl)-6-(3-methylbut-2-en-1-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 545213
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)Nc3ccc(C(=O)C)cc3)C[C@H]1CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)Nc1ccc(cc1)C(=O)C)C
• InChI: InChI=1S/C21H27N3O3/c1-14(2)10-11-24-19-9-6-17(20(24)26)12-23(13-19)21(27)22-18-7-4-16(5-8-18)15(3)25/h4-5,7-8,10,17,19H,6,9,11-13H2,1-3H3,(H,22,27)/t17-,19+/m0/s1
• InChIKey: NKJTXTPBHLUQBH-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-N-(4-acetylphenyl)-6-(3-methylbut-2-en-1-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1S,5R)-N-(4-acetylphenyl)-6-(3-methylbut-2-en-1-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1S*,5R*)-N-(4-acetylphenyl)-6-(3-methyl-2-buten-1-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.854706
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0013258
• LogD (pH = 7.4): 2.0013247
• Log P: 2.001326
• 摩尔折射率: 106.4568 cm^3
• 极化性: 39.850048 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.98
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4