1-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-(6-bromo-1H-indol-1-yl)ethan-1-one

• ChemBase编号: 227034
• 分子式: C19H23BrN2O2
• 平均质量: 391.30212
• 单一同位素质量: 390.09428999
• SMILES: n1(c2c(cc1)ccc(c2)Br)CC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: Brc1ccc2c(c1)n(cc2)CC(=O)N1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C19H23BrN2O2/c20-16-5-4-14-6-9-21(17(14)11-16)13-18(23)22-10-8-19(24)7-2-1-3-15(19)12-22/h4-6,9,11,15,24H,1-3,7-8,10,12-13H2/t15-,19-/m0/s1
• InChIKey: JHGHITDBWYNVJX-KXBFYZLASA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-(6-bromo-1H-indol-1-yl)ethan-1-one
• IUPAC传统名: 1-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-2-(6-bromoindol-1-yl)ethanone

登记号

• PubChem SID: 164282944
• PubChem CID: 71754175

理论计算性质

• Acid pKa: 14.470223
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7641542
• LogD (pH = 7.4): 2.7641542
• Log P: 2.7641542
• 摩尔折射率: 97.4659 cm^3
• 极化性: 38.85176 Å^3
• 极化表面积: 45.47 Å^2
• 可自由旋转的化学键: 2
• 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