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

• ChemBase编号: 208176
• 分子式: C23H30N2O5
• 平均质量: 414.4947
• 单一同位素质量: 414.21547207
• SMILES: N1([C@@H](c2cc(c(cc2)O)OC)[C@H]2[C@](CC1)(O)CCCC2)CC(=O)NCc1occc1
• Canonical SMILES: COc1cc(ccc1O)[C@@H]1N(CC[C@@]2([C@H]1CCCC2)O)CC(=O)NCc1ccco1
• InChI: InChI=1S/C23H30N2O5/c1-29-20-13-16(7-8-19(20)26)22-18-6-2-3-9-23(18,28)10-11-25(22)15-21(27)24-14-17-5-4-12-30-17/h4-5,7-8,12-13,18,22,26,28H,2-3,6,9-11,14-15H2,1H3,(H,24,27)/t18-,22-,23-/m0/s1
• InChIKey: USKDJLYEQAFBEQ-TZYHBYERSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164264086
• PubChem CID: 7093168

理论计算性质

• Acid pKa: 9.925025
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.27002913
• LogD (pH = 7.4): 1.6286956
• Log P: 1.7739346
• 摩尔折射率: 112.6237 cm^3
• 极化性: 43.919556 Å^3
• 极化表面积: 95.17 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: Rare Derivatives of Natural Compounds