(1S,4S)-5-(2-cyclopentylacetyl)-2-[2-(methylsulfanyl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 764928
• 分子式: C19H24N2O2S
• 平均质量: 344.47106
• 单一同位素质量: 344.15584902
• SMILES: C1(=O)N([C@H]2C[C@@H]1N(C(=O)CC1CCCC1)C2)c1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1N1[C@@H]2CN([C@H](C1=O)C2)C(=O)CC1CCCC1
• InChI: InChI=1S/C19H24N2O2S/c1-24-17-9-5-4-8-15(17)21-14-11-16(19(21)23)20(12-14)18(22)10-13-6-2-3-7-13/h4-5,8-9,13-14,16H,2-3,6-7,10-12H2,1H3/t14-,16-/m0/s1
• InChIKey: DJJMPGKHNWXXCT-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-5-(2-cyclopentylacetyl)-2-[2-(methylsulfanyl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (1S,4S)-5-(2-cyclopentylacetyl)-2-[2-(methylsulfanyl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• 别名: (1S*,4S*)-5-(cyclopentylacetyl)-2-[2-(methylthio)phenyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

理论计算性质

JChem

• Acid pKa: 15.144587
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6678002
• LogD (pH = 7.4): 2.6678004
• Log P: 2.6678004
• 摩尔折射率: 96.0152 cm^3
• 极化性: 37.532978 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.34
• LOG S: -3.62
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3