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

• ChemBase编号: 202537
• 分子式: C19H27NO3
• 平均质量: 317.42258
• 单一同位素质量: 317.19909373
• SMILES: N1([C@H]([C@H]2[C@](CC1)(O)CCCC2)c1ccc(cc1)OC)C(=O)CC
• Canonical SMILES: CCC(=O)N1CC[C@@]2([C@H]([C@@H]1c1ccc(cc1)OC)CCCC2)O
• InChI: InChI=1S/C19H27NO3/c1-3-17(21)20-13-12-19(22)11-5-4-6-16(19)18(20)14-7-9-15(23-2)10-8-14/h7-10,16,18,22H,3-6,11-13H2,1-2H3/t16-,18-,19-/m0/s1
• InChIKey: QQRYQGYWFJBEFE-WDSOQIARSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164258447
• PubChem CID: 11875634

理论计算性质

• Acid pKa: 14.449755
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3254917
• LogD (pH = 7.4): 2.3254936
• Log P: 2.3254936
• 摩尔折射率: 89.7339 cm^3
• 极化性: 35.309704 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Rotamers (4:1)
• 分类: Derivatives & analogs of Natural Compounds