(1S,6R)-9-(4-ethyl-5-methylthiophene-3-carbonyl)-3,9-diazabicyclo[4.2.1]nonane

• ChemBase编号: 403423
• 分子式: C15H22N2OS
• 平均质量: 278.41298
• 单一同位素质量: 278.14528433
• SMILES: c1(C(=O)N2[C@@H]3CC[C@H]2CNCC3)c(c(sc1)C)CC
• Canonical SMILES: CCc1c(C)scc1C(=O)N1[C@H]2CCNC[C@@H]1CC2
• InChI: InChI=1S/C15H22N2OS/c1-3-13-10(2)19-9-14(13)15(18)17-11-4-5-12(17)8-16-7-6-11/h9,11-12,16H,3-8H2,1-2H3/t11-,12+/m1/s1
• InChIKey: PEUMDAJNRQXUMO-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-(4-ethyl-5-methylthiophene-3-carbonyl)-3,9-diazabicyclo[4.2.1]nonane
• IUPAC传统名: (1S,6R)-9-(4-ethyl-5-methylthiophene-3-carbonyl)-3,9-diazabicyclo[4.2.1]nonane
• 别名: (1S*,6R*)-9-[(4-ethyl-5-methyl-3-thienyl)carbonyl]-3,9-diazabicyclo[4.2.1]nonane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.2221761
• LogD (pH = 7.4): 1.375318
• Log P: 2.704894
• 摩尔折射率: 79.2363 cm^3
• 极化性: 30.145796 Å^3
• 极化表面积: 32.34 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: 1
• Log P: 2.2
• LOG S: -3.11
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 2