4-[3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)piperidin-1-yl]-2-[1-(thiophen-2-yl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 468123
• 分子式: C31H33N3O5S
• 平均质量: 559.67582
• 单一同位素质量: 559.21409217
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2Cc3c(cc(c(c3)OC)OC)CC2)CCC1)C(c1sccc1)C
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)C(c1cccs1)C
• InChI: InChI=1S/C31H33N3O5S/c1-19(27-10-6-14-40-27)34-30(36)23-8-4-9-24(28(23)31(34)37)32-12-5-7-21(17-32)29(35)33-13-11-20-15-25(38-2)26(39-3)16-22(20)18-33/h4,6,8-10,14-16,19,21H,5,7,11-13,17-18H2,1-3H3
• InChIKey: FRCLSSOXIHIDAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)piperidin-1-yl]-2-[1-(thiophen-2-yl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]-2-[1-(thiophen-2-yl)ethyl]isoindole-1,3-dione
• 别名: 4-{3-[(6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)carbonyl]-1-piperidinyl}-2-[1-(2-thienyl)ethyl]-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.397481
• LogD (pH = 7.4): 4.3975186
• Log P: 4.397519
• 摩尔折射率: 155.2535 cm^3
• 极化性: 58.17976 Å^3
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.96
• LOG S: -6.11
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 4