6,7-dimethoxy-2-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 709936
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: c1(C(=O)N2Cc3c(cc(c(c3)OC)OC)CC2)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)c1cc2CCCc2nc1OC
• InChI: InChI=1S/C21H24N2O4/c1-25-18-10-13-7-8-23(12-15(13)11-19(18)26-2)21(24)16-9-14-5-4-6-17(14)22-20(16)27-3/h9-11H,4-8,12H2,1-3H3
• InChIKey: DGWXMYSZKBDVNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,7-dimethoxy-2-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 6,7-dimethoxy-2-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-3,4-dihydro-1H-isoquinoline
• 别名: 6,7-dimethoxy-2-[(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbonyl]-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8204427
• LogD (pH = 7.4): 2.820966
• Log P: 2.8209727
• 摩尔折射率: 102.8556 cm^3
• 极化性: 38.86386 Å^3
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.97
• LOG S: -4.42
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 4