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

• ChemBase编号: 416003
• 分子式: C19H19ClN2O2S
• 平均质量: 374.88436
• 单一同位素质量: 374.08557654
• SMILES: N1(C(=O)[C@H]2N(C[C@@H]1C2)Cc1c(ccc(c1)Cl)O)c1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1N1[C@H]2C[C@@H](C1=O)N(C2)Cc1cc(Cl)ccc1O
• InChI: InChI=1S/C19H19ClN2O2S/c1-25-18-5-3-2-4-15(18)22-14-9-16(19(22)24)21(11-14)10-12-8-13(20)6-7-17(12)23/h2-8,14,16,23H,9-11H2,1H3/t14-,16-/m0/s1
• InChIKey: SBYGZUSBYYIQEF-HOCLYGCPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.172167
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9826066
• LogD (pH = 7.4): 3.519367
• Log P: 3.6083236
• 摩尔折射率: 101.966 cm^3
• 极化性: 39.585506 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 4.29
• LOG S: -3.19
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3