1-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-3-(5-methoxy-1H-indol-1-yl)propan-1-one

• ChemBase编号: 226938
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: N1(C(=O)CCn2c3c(cc2)cc(cc3)OC)C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: COc1ccc2c(c1)ccn2CCC(=O)N1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C21H28N2O3/c1-26-18-5-6-19-16(14-18)7-11-22(19)12-8-20(24)23-13-10-21(25)9-3-2-4-17(21)15-23/h5-7,11,14,17,25H,2-4,8-10,12-13,15H2,1H3/t17-,21-/m0/s1
• InChIKey: QAKMYHQUUKYPEW-UWJYYQICSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-3-(5-methoxy-1H-indol-1-yl)propan-1-one
• IUPAC传统名: 1-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-3-(5-methoxyindol-1-yl)propan-1-one

登记号

• PubChem SID: 164282848
• PubChem CID: 71754083

理论计算性质

• Acid pKa: 14.470226
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0747428
• LogD (pH = 7.4): 2.074743
• Log P: 2.074743
• 摩尔折射率: 101.0057 cm^3
• 极化性: 40.516605 Å^3
• 极化表面积: 54.7 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