4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1-methyl-5-phenylpyrrolidin-2-one

• ChemBase编号: 221636
• 分子式: C23H26N2O4
• 平均质量: 394.46354
• 单一同位素质量: 394.18925732
• SMILES: C1(C(=O)N2Cc3c(cc(c(c3)OC)OC)CC2)C(N(C(=O)C1)C)c1ccccc1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)C1CC(=O)N(C1c1ccccc1)C
• InChI: InChI=1S/C23H26N2O4/c1-24-21(26)13-18(22(24)15-7-5-4-6-8-15)23(27)25-10-9-16-11-19(28-2)20(29-3)12-17(16)14-25/h4-8,11-12,18,22H,9-10,13-14H2,1-3H3
• InChIKey: TWAXKVFHZBGLEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1-methyl-5-phenylpyrrolidin-2-one
• IUPAC传统名: 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-methyl-5-phenylpyrrolidin-2-one

登记号

• PubChem SID: 164277546
• PubChem CID: 42648858

理论计算性质

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8963875
• LogD (pH = 7.4): 1.8963876
• Log P: 1.8963876
• 摩尔折射率: 109.9875 cm^3
• 极化性: 42.48709 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds