5-bromo-1-{[(1S)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl]methyl}-2,3-dihydro-1H-indole-2,3-dione

• ChemBase编号: 187759
• 分子式: C21H21BrN2O4
• 平均质量: 445.30644
• 单一同位素质量: 444.06846916
• SMILES: N1(C(=O)C(=O)c2c1ccc(c2)Br)CN1[C@H](c2c(cc(c(c2)OC)OC)CC1)C
• Canonical SMILES: COc1cc2c(cc1OC)CCN([C@H]2C)CN1c2ccc(cc2C(=O)C1=O)Br
• InChI: InChI=1S/C21H21BrN2O4/c1-12-15-10-19(28-3)18(27-2)8-13(15)6-7-23(12)11-24-17-5-4-14(22)9-16(17)20(25)21(24)26/h4-5,8-10,12H,6-7,11H2,1-3H3/t12-/m0/s1
• InChIKey: VLOYVFSAKSQBMK-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: 5-bromo-1-{[(1S)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl]methyl}-2,3-dihydro-1H-indole-2,3-dione
• IUPAC传统名: 5-bromo-1-{[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl}indole-2,3-dione

登记号

• PubChem SID: 164243669
• PubChem CID: 6351794

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4688687
• LogD (pH = 7.4): 3.5771313
• Log P: 3.5787017
• 摩尔折射率: 109.3097 cm^3
• 极化性: 41.876476 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds