(1S,4S)-5-[(2E)-3-(2-chlorophenyl)prop-2-enoyl]-2-[2-(methylsulfanyl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 387334
• 分子式: C21H19ClN2O2S
• 平均质量: 398.90576
• 单一同位素质量: 398.08557654
• SMILES: C1(=O)N([C@H]2C[C@@H]1N(C2)C(=O)/C=C/c1c(Cl)cccc1)c1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1N1[C@@H]2CN([C@H](C1=O)C2)C(=O)/C=C/c1ccccc1Cl
• InChI: InChI=1S/C21H19ClN2O2S/c1-27-19-9-5-4-8-17(19)24-15-12-18(21(24)26)23(13-15)20(25)11-10-14-6-2-3-7-16(14)22/h2-11,15,18H,12-13H2,1H3/b11-10+/t15-,18-/m0/s1
• InChIKey: HEDBEGUQESBHGK-SNHZDALGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.133923
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.7737417
• LogD (pH = 7.4): 3.773742
• Log P: 3.773742
• 摩尔折射率: 110.0599 cm^3
• 极化性: 42.190407 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: 4.62
• LOG S: -5.09
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3