1-cyclohexyl-3-(2-fluorophenyl)-3-{2-[6-(methylsulfanyl)-1,2,3,4-tetrahydroisoquinolin-2-yl]-2-oxoethyl}pyrrolidine-2,5-dione

• ChemBase编号: 393318
• 分子式: C28H31FN2O3S
• 平均质量: 494.6207432
• 单一同位素质量: 494.20394208
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCCC1)(CC(=O)N1Cc2c(cc(SC)cc2)CC1)c1c(F)cccc1
• Canonical SMILES: CSc1ccc2c(c1)CCN(C2)C(=O)CC1(CC(=O)N(C1=O)C1CCCCC1)c1ccccc1F
• InChI: InChI=1S/C28H31FN2O3S/c1-35-22-12-11-20-18-30(14-13-19(20)15-22)25(32)16-28(23-9-5-6-10-24(23)29)17-26(33)31(27(28)34)21-7-3-2-4-8-21/h5-6,9-12,15,21H,2-4,7-8,13-14,16-18H2,1H3
• InChIKey: WKWLMDMLZGKHAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-3-(2-fluorophenyl)-3-{2-[6-(methylsulfanyl)-1,2,3,4-tetrahydroisoquinolin-2-yl]-2-oxoethyl}pyrrolidine-2,5-dione
• IUPAC传统名: 1-cyclohexyl-3-(2-fluorophenyl)-3-{2-[6-(methylsulfanyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl}pyrrolidine-2,5-dione
• 别名: 1-cyclohexyl-3-(2-fluorophenyl)-3-{2-[6-(methylthio)-3,4-dihydro-2(1H)-isoquinolinyl]-2-oxoethyl}-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.483305
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.562297
• LogD (pH = 7.4): 4.562297
• Log P: 4.562297
• 摩尔折射率: 136.1423 cm^3
• 极化性: 52.387745 Å^3
• 极化表面积: 57.69 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: 3
• 质子供体: 0
• Log P: 4.67
• LOG S: -7.29
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4