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

• ChemBase编号: 501848
• 分子式: C20H22N2O3S
• 平均质量: 370.46528
• 单一同位素质量: 370.13511357
• SMILES: N1(C(=O)[C@H]2N(C[C@@H]1C2)Cc1c(cc(cc1)OC)O)c1c(SC)cccc1
• Canonical SMILES: COc1ccc(c(c1)O)CN1C[C@@H]2C[C@H]1C(=O)N2c1ccccc1SC
• InChI: InChI=1S/C20H22N2O3S/c1-25-15-8-7-13(18(23)10-15)11-21-12-14-9-17(21)20(24)22(14)16-5-3-4-6-19(16)26-2/h3-8,10,14,17,23H,9,11-12H2,1-2H3/t14-,17-/m0/s1
• InChIKey: MIPYKPUHWUMKHG-YOEHRIQHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.697278
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8777924
• LogD (pH = 7.4): 2.7791352
• Log P: 2.8466077
• 摩尔折射率: 103.6244 cm^3
• 极化性: 40.242302 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.38
• LOG S: -2.34
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3