2-[(1R,4aS,8aS)-4a-hydroxy-1-(3,4,5-trimethoxyphenyl)-decahydroisoquinolin-2-yl]-N-(furan-2-ylmethyl)acetamide

• ChemBase编号: 201101
• 分子式: C25H34N2O6
• 平均质量: 458.54726
• 单一同位素质量: 458.24168682
• SMILES: N1([C@@H](c2cc(c(c(c2)OC)OC)OC)[C@H]2[C@](CC1)(O)CCCC2)CC(=O)NCc1occc1
• Canonical SMILES: COc1cc(cc(c1OC)OC)[C@@H]1N(CC[C@@]2([C@H]1CCCC2)O)CC(=O)NCc1ccco1
• InChI: InChI=1S/C25H34N2O6/c1-30-20-13-17(14-21(31-2)24(20)32-3)23-19-8-4-5-9-25(19,29)10-11-27(23)16-22(28)26-15-18-7-6-12-33-18/h6-7,12-14,19,23,29H,4-5,8-11,15-16H2,1-3H3,(H,26,28)/t19-,23-,25-/m0/s1
• InChIKey: GNGWXSYWMDWUTA-QXWFJRNPSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1R,4aS,8aS)-4a-hydroxy-1-(3,4,5-trimethoxyphenyl)-decahydroisoquinolin-2-yl]-N-(furan-2-ylmethyl)acetamide
• IUPAC传统名: 2-[(1R,4aS,8aS)-4a-hydroxy-1-(3,4,5-trimethoxyphenyl)-octahydroisoquinolin-2-yl]-N-(furan-2-ylmethyl)acetamide

登记号

• PubChem SID: 164257011
• PubChem CID: 16399782

理论计算性质

• Acid pKa: 13.022318
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.5007638
• LogD (pH = 7.4): 1.6763617
• Log P: 1.7621573
• 摩尔折射率: 123.5692 cm^3
• 极化性: 48.362133 Å^3
• 极化表面积: 93.4 Å^2
• 可自由旋转的化学键: 8
• 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