2-[(1R,4aS,8aS)-4a-hydroxy-1-(2-methoxyphenyl)-decahydroisoquinolin-2-yl]-N-(furan-2-ylmethyl)acetamide

• ChemBase编号: 199884
• 分子式: C23H30N2O4
• 平均质量: 398.4953
• 单一同位素质量: 398.22055745
• SMILES: N1([C@H]([C@H]2[C@](CC1)(O)CCCC2)c1c(OC)cccc1)CC(=O)NCc1occc1
• Canonical SMILES: COc1ccccc1[C@@H]1N(CC[C@@]2([C@H]1CCCC2)O)CC(=O)NCc1ccco1
• InChI: InChI=1S/C23H30N2O4/c1-28-20-10-3-2-8-18(20)22-19-9-4-5-11-23(19,27)12-13-25(22)16-21(26)24-15-17-7-6-14-29-17/h2-3,6-8,10,14,19,22,27H,4-5,9,11-13,15-16H2,1H3,(H,24,26)/t19-,22-,23-/m0/s1
• InChIKey: FRVRXELKQYUMKV-VJBMBRPKSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1R,4aS,8aS)-4a-hydroxy-1-(2-methoxyphenyl)-decahydroisoquinolin-2-yl]-N-(furan-2-ylmethyl)acetamide
• IUPAC传统名: 2-[(1R,4aS,8aS)-4a-hydroxy-1-(2-methoxyphenyl)-octahydroisoquinolin-2-yl]-N-(furan-2-ylmethyl)acetamide

登记号

• PubChem SID: 164255794
• PubChem CID: 7087034

理论计算性质

• Acid pKa: 13.3065405
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.43973872
• LogD (pH = 7.4): 1.8896166
• Log P: 2.0774999
• 摩尔折射率: 110.6428 cm^3
• 极化性: 43.29787 Å^3
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 6
• 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