(1S,4S)-2-(2-chlorophenyl)-5-{[4-(methylsulfanyl)phenyl]methyl}-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 586169
• 分子式: C19H19ClN2OS
• 平均质量: 358.88496
• 单一同位素质量: 358.09066192
• SMILES: N1(C(=O)[C@H]2N(C[C@@H]1C2)Cc1ccc(SC)cc1)c1c(Cl)cccc1
• Canonical SMILES: CSc1ccc(cc1)CN1C[C@@H]2C[C@H]1C(=O)N2c1ccccc1Cl
• InChI: InChI=1S/C19H19ClN2OS/c1-24-15-8-6-13(7-9-15)11-21-12-14-10-18(21)19(23)22(14)17-5-3-2-4-16(17)20/h2-9,14,18H,10-12H2,1H3/t14-,18-/m0/s1
• InChIKey: NETXUOORADQZHD-KSSFIOAISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.36129
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.6244752
• LogD (pH = 7.4): 3.9067876
• Log P: 3.9118888
• 摩尔折射率: 99.9851 cm^3
• 极化性: 38.992596 Å^3
• 极化表面积: 23.55 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: 4.67
• LOG S: -3.06
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3