2-[(1R,4aS,8aS)-4a-hydroxy-1-(4-methoxyphenyl)-decahydroisoquinolin-2-yl]-1-(piperidin-1-yl)ethan-1-one

• ChemBase编号: 200943
• 分子式: C23H34N2O3
• 平均质量: 386.52766
• 单一同位素质量: 386.25694296
• SMILES: N1([C@H]([C@H]2[C@](CC1)(O)CCCC2)c1ccc(cc1)OC)CC(=O)N1CCCCC1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1N(CC[C@@]2([C@H]1CCCC2)O)CC(=O)N1CCCCC1
• InChI: InChI=1S/C23H34N2O3/c1-28-19-10-8-18(9-11-19)22-20-7-3-4-12-23(20,27)13-16-25(22)17-21(26)24-14-5-2-6-15-24/h8-11,20,22,27H,2-7,12-17H2,1H3/t20-,22-,23-/m0/s1
• InChIKey: LHMSIOPVCHUMCJ-PMVMPFDFSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1R,4aS,8aS)-4a-hydroxy-1-(4-methoxyphenyl)-decahydroisoquinolin-2-yl]-1-(piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-[(1R,4aS,8aS)-4a-hydroxy-1-(4-methoxyphenyl)-octahydroisoquinolin-2-yl]-1-(piperidin-1-yl)ethanone

登记号

• PubChem SID: 164256853
• PubChem CID: 7087992

理论计算性质

• Acid pKa: 14.451311
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.02529278
• LogD (pH = 7.4): 1.7699791
• Log P: 2.3668222
• 摩尔折射率: 110.678 cm^3
• 极化性: 43.474567 Å^3
• 极化表面积: 53.01 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: Rare Derivatives of Natural Compounds