(1S,5R)-6-methyl-7-oxo-N-(4-phenylphenyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 484381
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: C1(=O)N([C@H]2CN(C(=O)Nc3ccc(c4ccccc4)cc3)C[C@@H]1CC2)C
• Canonical SMILES: CN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)Nc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C21H23N3O2/c1-23-19-12-9-17(20(23)25)13-24(14-19)21(26)22-18-10-7-16(8-11-18)15-5-3-2-4-6-15/h2-8,10-11,17,19H,9,12-14H2,1H3,(H,22,26)/t17-,19+/m0/s1
• InChIKey: YRYUECWPPQUJIW-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-methyl-7-oxo-N-(4-phenylphenyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1S,5R)-6-methyl-7-oxo-N-(4-phenylphenyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1S*,5R*)-N-4-biphenylyl-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.3746605
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.729658
• LogD (pH = 7.4): 2.7296574
• Log P: 2.729658
• 摩尔折射率: 102.072 cm^3
• 极化性: 39.938206 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.68
• LOG S: -4.04
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2