(1S,6R)-9-(5-propylthiophene-3-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 588146
• 分子式: C15H20N2O2S
• 平均质量: 292.3965
• 单一同位素质量: 292.12454889
• SMILES: c1(C(=O)N2[C@H]3CC(=O)NC[C@@H]2CC3)cc(sc1)CCC
• Canonical SMILES: CCCc1scc(c1)C(=O)N1[C@@H]2CNC(=O)C[C@H]1CC2
• InChI: InChI=1S/C15H20N2O2S/c1-2-3-13-6-10(9-20-13)15(19)17-11-4-5-12(17)8-16-14(18)7-11/h6,9,11-12H,2-5,7-8H2,1H3,(H,16,18)/t11-,12+/m1/s1
• InChIKey: JSRXAGCEZRYMNH-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-(5-propylthiophene-3-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-(5-propylthiophene-3-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-[(5-propyl-3-thienyl)carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 14.018774
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0722144
• LogD (pH = 7.4): 2.0722144
• Log P: 2.0722146
• 摩尔折射率: 78.6322 cm^3
• 极化性: 29.948318 Å^3
• 极化表面积: 49.41 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: 1
• Log P: 1.85
• LOG S: -2.91
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3