(1S,5R)-6-(4-ethenylbenzoyl)-3-methyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 849751
• 分子式: C17H22N2O
• 平均质量: 270.36938
• 单一同位素质量: 270.17321333
• SMILES: N1(C(=O)c2ccc(C=C)cc2)[C@H]2CN(C[C@@H](C1)CC2)C
• Canonical SMILES: C=Cc1ccc(cc1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C
• InChI: InChI=1S/C17H22N2O/c1-3-13-4-7-15(8-5-13)17(20)19-11-14-6-9-16(19)12-18(2)10-14/h3-5,7-8,14,16H,1,6,9-12H2,2H3/t14-,16+/m0/s1
• InChIKey: KFDAOWLJPKKKDN-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(4-ethenylbenzoyl)-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(4-ethenylbenzoyl)-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-methyl-6-(4-vinylbenzoyl)-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): -0.3309697
• LogD (pH = 7.4): 1.4378647
• Log P: 2.425146
• 摩尔折射率: 82.4876 cm^3
• 极化性: 31.487234 Å^3
• 极化表面积: 23.55 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: 0
• Log P: 1.63
• LOG S: -2.56
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2