3-{2-[3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]-2-oxoethyl}-1,3-thiazolidine-2,4-dione

• ChemBase编号: 634724
• 分子式: C21H27N3O5S
• 平均质量: 433.52118
• 单一同位素质量: 433.16714198
• SMILES: N1(C(=O)SCC1=O)CC(=O)N1CC(N2Cc3c(cc(c(c3)OC)OC)CC2)CCC1
• Canonical SMILES: COc1cc2CCN(Cc2cc1OC)C1CCCN(C1)C(=O)CN1C(=O)CSC1=O
• InChI: InChI=1S/C21H27N3O5S/c1-28-17-8-14-5-7-22(10-15(14)9-18(17)29-2)16-4-3-6-23(11-16)19(25)12-24-20(26)13-30-21(24)27/h8-9,16H,3-7,10-13H2,1-2H3
• InChIKey: PMRXSXNAIXYTLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]-2-oxoethyl}-1,3-thiazolidine-2,4-dione
• IUPAC传统名: 3-{2-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-2-oxoethyl}-1,3-thiazolidine-2,4-dione
• 别名: 3-{2-[3-(6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)-1-piperidinyl]-2-oxoethyl}-1,3-thiazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 16.12987
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.0626405
• LogD (pH = 7.4): 0.6020124
• Log P: 0.9975328
• 摩尔折射率: 114.2154 cm^3
• 极化性: 44.221397 Å^3
• 极化表面积: 79.39 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: 6
• 质子供体: 0
• Log P: 1.07
• LOG S: -1.95
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 3