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

• ChemBase编号: 395366
• 分子式: C26H24N2O2S
• 平均质量: 428.54596
• 单一同位素质量: 428.15584902
• SMILES: N1([C@@H]2C(=O)N([C@@H](C2)C1)c1c(SC)cccc1)C(=O)C(c1ccccc1)c1ccccc1
• Canonical SMILES: CSc1ccccc1N1[C@H]2C[C@@H](C1=O)N(C2)C(=O)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C26H24N2O2S/c1-31-23-15-9-8-14-21(23)28-20-16-22(25(28)29)27(17-20)26(30)24(18-10-4-2-5-11-18)19-12-6-3-7-13-19/h2-15,20,22,24H,16-17H2,1H3/t20-,22-/m0/s1
• InChIKey: OWPVDCUZZSBEPT-UNMCSNQZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.143488
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.3213954
• LogD (pH = 7.4): 4.3213954
• Log P: 4.3213954
• 摩尔折射率: 124.2303 cm^3
• 极化性: 48.248867 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.54
• LOG S: -5.15
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4