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

• ChemBase编号: 199664
• 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)c1ccc(cc1)OC)CC(=O)N
• Canonical SMILES: COc1ccc(cc1)[C@@H]1N(CC[C@@]2([C@H]1CCCC2)O)CC(=O)N
• InChI: InChI=1S/C18H26N2O3/c1-23-14-7-5-13(6-8-14)17-15-4-2-3-9-18(15,22)10-11-20(17)12-16(19)21/h5-8,15,17,22H,2-4,9-12H2,1H3,(H2,19,21)/t15-,17-,18-/m0/s1
• InChIKey: QKTGECBOBFPOAE-SZMVWBNQSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164255574
• PubChem CID: 7086958

理论计算性质

• Acid pKa: 14.436812
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8676711
• LogD (pH = 7.4): 0.7458147
• Log P: 1.0691041
• 摩尔折射率: 88.7426 cm^3
• 极化性: 34.996925 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