(1S,6R)-9-(3-methoxy-5-methylthiophene-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonane

• ChemBase编号: 375734
• 分子式: C14H20N2O2S
• 平均质量: 280.3858
• 单一同位素质量: 280.12454889
• SMILES: c1(C(=O)N2[C@@H]3CC[C@H]2CNCC3)c(cc(s1)C)OC
• Canonical SMILES: COc1cc(sc1C(=O)N1[C@H]2CCNC[C@@H]1CC2)C
• InChI: InChI=1S/C14H20N2O2S/c1-9-7-12(18-2)13(19-9)14(17)16-10-3-4-11(16)8-15-6-5-10/h7,10-11,15H,3-6,8H2,1-2H3/t10-,11+/m1/s1
• InChIKey: QMAVVTNKPASLHJ-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-(3-methoxy-5-methylthiophene-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonane
• IUPAC传统名: (1S,6R)-9-(3-methoxy-5-methylthiophene-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonane
• 别名: (1S*,6R*)-9-[(3-methoxy-5-methyl-2-thienyl)carbonyl]-3,9-diazabicyclo[4.2.1]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2053875
• LogD (pH = 7.4): 0.39211527
• Log P: 1.7216722
• 摩尔折射率: 75.8414 cm^3
• 极化性: 29.089487 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 1.76
• LOG S: -2.75
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 2