(1S,5R)-3-cyclobutanecarbonyl-6-(3-phenylbenzoyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 444997
• 分子式: C25H28N2O2
• 平均质量: 388.50202
• 单一同位素质量: 388.21507815
• SMILES: N1(C(=O)c2cc(c3ccccc3)ccc2)[C@H]2CN(C(=O)C3CCC3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1cccc(c1)c1ccccc1)C1CCC1
• InChI: InChI=1S/C25H28N2O2/c28-24(20-8-4-9-20)26-15-18-12-13-23(17-26)27(16-18)25(29)22-11-5-10-21(14-22)19-6-2-1-3-7-19/h1-3,5-7,10-11,14,18,20,23H,4,8-9,12-13,15-17H2/t18-,23+/m0/s1
• InChIKey: ADNKFEAKSSKXHS-FDDCHVKYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-cyclobutanecarbonyl-6-(3-phenylbenzoyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-cyclobutanecarbonyl-6-(3-phenylbenzoyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(3-biphenylylcarbonyl)-3-(cyclobutylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.786927
• LogD (pH = 7.4): 3.7869287
• Log P: 3.7869287
• 摩尔折射率: 114.2089 cm^3
• 极化性: 45.250664 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.23
• LOG S: -4.79
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3