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

• ChemBase编号: 200003
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: N1([C@H]([C@H]2[C@](CC1)(O)CCCC2)c1c(OC)cccc1)CC(=O)N
• Canonical SMILES: COc1ccccc1[C@@H]1N(CC[C@@]2([C@H]1CCCC2)O)CC(=O)N
• InChI: InChI=1S/C18H26N2O3/c1-23-15-8-3-2-6-13(15)17-14-7-4-5-9-18(14,22)10-11-20(17)12-16(19)21/h2-3,6,8,14,17,22H,4-5,7,9-12H2,1H3,(H2,19,21)/t14-,17-,18-/m0/s1
• InChIKey: WSPDFLABOCRVRX-WBAXXEDZSA-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]acetamide
• IUPAC传统名: 2-[(1R,4aS,8aS)-4a-hydroxy-1-(2-methoxyphenyl)-octahydroisoquinolin-2-yl]acetamide

登记号

• PubChem SID: 164255913
• PubChem CID: 7087209

理论计算性质

• Acid pKa: 14.440931
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.70494896
• LogD (pH = 7.4): 0.82623863
• Log P: 1.0691041
• 摩尔折射率: 88.7426 cm^3
• 极化性: 34.99719 Å^3
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 4
• 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