(1S,5R)-3-benzoyl-6-(5-ethylthiophene-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 723225
• 分子式: C21H24N2O2S
• 平均质量: 368.49246
• 单一同位素质量: 368.15584902
• SMILES: c1(C(=O)N2[C@H]3CN(C(=O)c4ccccc4)C[C@@H](C2)CC3)cc(sc1)CC
• Canonical SMILES: CCc1scc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccc1
• InChI: InChI=1S/C21H24N2O2S/c1-2-19-10-17(14-26-19)21(25)23-12-15-8-9-18(23)13-22(11-15)20(24)16-6-4-3-5-7-16/h3-7,10,14-15,18H,2,8-9,11-13H2,1H3/t15-,18+/m0/s1
• InChIKey: IWVIBTGRIVGOLR-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-benzoyl-6-(5-ethylthiophene-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-benzoyl-6-(5-ethylthiophene-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-benzoyl-6-[(5-ethyl-3-thienyl)carbonyl]-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): 3.6403837
• LogD (pH = 7.4): 3.6403842
• Log P: 3.6403842
• 摩尔折射率: 104.4291 cm^3
• 极化性: 39.292046 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: 2.36
• LOG S: -3.9
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3