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

• ChemBase编号: 425419
• 分子式: C28H32N2O4S
• 平均质量: 492.62968
• 单一同位素质量: 492.20827851
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N1Cc2c(cc(SC)cc2)CC1)c1cc(OC)ccc1
• Canonical SMILES: CSc1ccc2c(c1)CCN(C2)C(=O)CC1(CC(=O)N(C1=O)C1CCCC1)c1cccc(c1)OC
• InChI: InChI=1S/C28H32N2O4S/c1-34-23-9-5-6-21(15-23)28(17-26(32)30(27(28)33)22-7-3-4-8-22)16-25(31)29-13-12-19-14-24(35-2)11-10-20(19)18-29/h5-6,9-11,14-15,22H,3-4,7-8,12-13,16-18H2,1-2H3
• InChIKey: IUIOAIADRCEHDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.575104
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8173547
• LogD (pH = 7.4): 3.817355
• Log P: 3.817355
• 摩尔折射率: 137.7881 cm^3
• 极化性: 53.40239 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.89
• LOG S: -6.59
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4