(1S,5R)-3-(4-phenylbenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 369508
• 分子式: C23H26N2O2
• 平均质量: 362.46474
• 单一同位素质量: 362.19942808
• SMILES: N1(C(=O)c2ccc(cc2)c2ccccc2)C[C@H]2C(=O)N([C@@H](C1)CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C23H26N2O2/c1-2-14-25-21-13-12-20(23(25)27)15-24(16-21)22(26)19-10-8-18(9-11-19)17-6-4-3-5-7-17/h3-11,20-21H,2,12-16H2,1H3/t20-,21+/m0/s1
• InChIKey: NFXCGVYVNFYQEF-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(4-phenylbenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(4-phenylbenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(4-biphenylylcarbonyl)-6-propyl-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): 3.5554633
• LogD (pH = 7.4): 3.5554638
• Log P: 3.5554638
• 摩尔折射率: 106.8833 cm^3
• 极化性: 42.296455 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: 2.86
• LOG S: -4.29
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4