2-[(1S)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl]-1-(2,6-dimethyl-1H-indol-3-yl)ethan-1-one

• ChemBase编号: 194443
• 分子式: C24H28N2O3
• 平均质量: 392.49072
• 单一同位素质量: 392.20999277
• SMILES: c1(c([nH]c2c1ccc(c2)C)C)C(=O)CN1[C@H](c2c(cc(c(c2)OC)OC)CC1)C
• Canonical SMILES: COc1cc2c(cc1OC)CCN([C@H]2C)CC(=O)c1c(C)[nH]c2c1ccc(c2)C
• InChI: InChI=1S/C24H28N2O3/c1-14-6-7-18-20(10-14)25-15(2)24(18)21(27)13-26-9-8-17-11-22(28-4)23(29-5)12-19(17)16(26)3/h6-7,10-12,16,25H,8-9,13H2,1-5H3/t16-/m0/s1
• InChIKey: DULSPCXSOQRNAF-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl]-1-(2,6-dimethyl-1H-indol-3-yl)ethan-1-one
• IUPAC传统名: 2-[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-(2,6-dimethyl-1H-indol-3-yl)ethanone

登记号

• PubChem SID: 164250353
• PubChem CID: 11874720

理论计算性质

• Acid pKa: 13.649035
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8686373
• LogD (pH = 7.4): 4.019552
• Log P: 4.0997305
• 摩尔折射率: 116.4346 cm^3
• 极化性: 45.5336 Å^3
• 极化表面积: 54.56 Å^2
• 可自由旋转的化学键: 5
• 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