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

• ChemBase编号: 539184
• 分子式: C22H19N3O2S
• 平均质量: 389.47016
• 单一同位素质量: 389.11979786
• SMILES: N1([C@@H]2C(=O)N([C@@H](C2)C1)c1c(SC)cccc1)C(=O)c1nc2c(cc1)cccc2
• Canonical SMILES: CSc1ccccc1N1[C@H]2C[C@@H](C1=O)N(C2)C(=O)c1ccc2c(n1)cccc2
• InChI: InChI=1S/C22H19N3O2S/c1-28-20-9-5-4-8-18(20)25-15-12-19(22(25)27)24(13-15)21(26)17-11-10-14-6-2-3-7-16(14)23-17/h2-11,15,19H,12-13H2,1H3/t15-,19-/m0/s1
• InChIKey: WBHPLMFMLPFFQS-KXBFYZLASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.131413
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.207941
• LogD (pH = 7.4): 3.2079446
• Log P: 3.2079449
• 摩尔折射率: 109.0587 cm^3
• 极化性: 43.214245 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 3.25
• LOG S: -4.45
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 2