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

• ChemBase编号: 585193
• 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(c(OC)ccc1)O)c1c(SC)cccc1
• Canonical SMILES: COc1cccc(c1O)CN1C[C@@H]2C[C@H]1C(=O)N2c1ccccc1SC
• InChI: InChI=1S/C20H22N2O3S/c1-25-17-8-5-6-13(19(17)23)11-21-12-14-10-16(21)20(24)22(14)15-7-3-4-9-18(15)26-2/h3-9,14,16,23H,10-12H2,1-2H3/t14-,16-/m0/s1
• InChIKey: RIXIPIIFDGJUPU-HOCLYGCPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.193293
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8504145
• LogD (pH = 7.4): 2.7925115
• Log P: 2.8466077
• 摩尔折射率: 103.6244 cm^3
• 极化性: 40.24381 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: 3.13
• LOG S: -2.32
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3