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

• ChemBase编号: 423427
• 分子式: C19H17ClN2O2S
• 平均质量: 372.86848
• 单一同位素质量: 372.06992647
• SMILES: N1([C@@H]2C(=O)N([C@@H](C2)C1)c1c(SC)cccc1)C(=O)c1cc(Cl)ccc1
• Canonical SMILES: CSc1ccccc1N1[C@H]2C[C@@H](C1=O)N(C2)C(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C19H17ClN2O2S/c1-25-17-8-3-2-7-15(17)22-14-10-16(19(22)24)21(11-14)18(23)12-5-4-6-13(20)9-12/h2-9,14,16H,10-11H2,1H3/t14-,16-/m0/s1
• InChIKey: VMAJPXQNBVWMCL-HOCLYGCPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.133229
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2684846
• LogD (pH = 7.4): 3.2684844
• Log P: 3.2684846
• 摩尔折射率: 100.3142 cm^3
• 极化性: 38.46718 Å^3
• 极化表面积: 40.62 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: 0
• Log P: 3.76
• LOG S: -4.53
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2