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

• ChemBase编号: 198647
• 分子式: C24H38N2O5
• 平均质量: 434.56892
• 单一同位素质量: 434.27807233
• SMILES: N1([C@@H](c2cc(c(c(c2)OC)OC)OC)[C@H]2[C@](CC1)(O)CCCC2)CC(=O)NCCCC
• Canonical SMILES: CCCCNC(=O)CN1CC[C@@]2([C@H]([C@@H]1c1cc(OC)c(c(c1)OC)OC)CCCC2)O
• InChI: InChI=1S/C24H38N2O5/c1-5-6-12-25-21(27)16-26-13-11-24(28)10-8-7-9-18(24)22(26)17-14-19(29-2)23(31-4)20(15-17)30-3/h14-15,18,22,28H,5-13,16H2,1-4H3,(H,25,27)/t18-,22-,24-/m0/s1
• InChIKey: MSJJTVWAATYDKJ-OEOAZWSVSA-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-butylacetamide
• IUPAC传统名: 2-[(1R,4aS,8aS)-4a-hydroxy-1-(3,4,5-trimethoxyphenyl)-octahydroisoquinolin-2-yl]-N-butylacetamide

登记号

• PubChem SID: 164254557
• PubChem CID: 11875156

理论计算性质

• Acid pKa: 14.389101
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.7680631
• LogD (pH = 7.4): 2.148569
• Log P: 2.3013365
• 摩尔折射率: 120.4393 cm^3
• 极化性: 47.409668 Å^3
• 极化表面积: 80.26 Å^2
• 可自由旋转的化学键: 9
• 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