1-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-(5-methoxy-1H-indol-1-yl)ethan-1-one

• ChemBase编号: 226611
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: n1(c2c(cc1)cc(cc2)OC)CC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: COc1ccc2c(c1)ccn2CC(=O)N1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C20H26N2O3/c1-25-17-5-6-18-15(12-17)7-10-21(18)14-19(23)22-11-9-20(24)8-3-2-4-16(20)13-22/h5-7,10,12,16,24H,2-4,8-9,11,13-14H2,1H3/t16-,20-/m0/s1
• InChIKey: BOUVCCVVUXMFJW-JXFKEZNVSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-(5-methoxy-1H-indol-1-yl)ethan-1-one
• IUPAC传统名: 1-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-2-(5-methoxyindol-1-yl)ethanone

登记号

• PubChem SID: 164282521
• PubChem CID: 71753771

理论计算性质

• Acid pKa: 14.470223
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8377304
• LogD (pH = 7.4): 1.8377304
• Log P: 1.8377304
• 摩尔折射率: 96.3063 cm^3
• 极化性: 38.672882 Å^3
• 极化表面积: 54.7 Å^2
• 可自由旋转的化学键: 3
• 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