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

• ChemBase编号: 201002
• 分子式: C26H42N2O5
• 平均质量: 462.62208
• 单一同位素质量: 462.30937245
• SMILES: N1([C@@H](c2cc(c(c(c2)OC)OC)OC)[C@H]2[C@](CC1)(O)CCCC2)CC(=O)NCCCCCC
• Canonical SMILES: CCCCCCNC(=O)CN1CC[C@@]2([C@H]([C@@H]1c1cc(OC)c(c(c1)OC)OC)CCCC2)O
• InChI: InChI=1S/C26H42N2O5/c1-5-6-7-10-14-27-23(29)18-28-15-13-26(30)12-9-8-11-20(26)24(28)19-16-21(31-2)25(33-4)22(17-19)32-3/h16-17,20,24,30H,5-15,18H2,1-4H3,(H,27,29)/t20-,24-,26-/m0/s1
• InChIKey: GGSSOHAHFTZPNA-RJWMVNQGSA-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-hexylacetamide
• IUPAC传统名: 2-[(1R,4aS,8aS)-4a-hydroxy-1-(3,4,5-trimethoxyphenyl)-octahydroisoquinolin-2-yl]-N-hexylacetamide

登记号

• PubChem SID: 164256912
• PubChem CID: 16399764

理论计算性质

• Acid pKa: 14.398789
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.6572005
• LogD (pH = 7.4): 3.0377064
• Log P: 3.190474
• 摩尔折射率: 129.6413 cm^3
• 极化性: 51.088123 Å^3
• 极化表面积: 80.26 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Isomers
• 分类: Derivatives & analogs of Natural Compounds