(1S,5R)-6-methyl-3-[3-(4-phenylphenyl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 735581
• 分子式: C23H26N2O2
• 平均质量: 362.46474
• 单一同位素质量: 362.19942808
• SMILES: C1(=O)N([C@H]2CN(C(=O)CCc3ccc(c4ccccc4)cc3)C[C@@H]1CC2)C
• Canonical SMILES: CN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)CCc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C23H26N2O2/c1-24-21-13-12-20(23(24)27)15-25(16-21)22(26)14-9-17-7-10-19(11-8-17)18-5-3-2-4-6-18/h2-8,10-11,20-21H,9,12-16H2,1H3/t20-,21+/m0/s1
• InChIKey: GECGLEZHOCMEGA-LEWJYISDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.100867
• LogD (pH = 7.4): 3.1008675
• Log P: 3.1008675
• 摩尔折射率: 106.2631 cm^3
• 极化性: 42.518448 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 3.42
• LOG S: -4.76
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4