ethyl (1R,4aS,8aS)-4a-hydroxy-1-(4-methoxyphenyl)-decahydroisoquinoline-2-carboxylate

• ChemBase编号: 200236
• 分子式: C19H27NO4
• 平均质量: 333.42198
• 单一同位素质量: 333.19400835
• SMILES: N1([C@H]([C@H]2[C@](CC1)(O)CCCC2)c1ccc(cc1)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)N1CC[C@@]2([C@H]([C@@H]1c1ccc(cc1)OC)CCCC2)O
• InChI: InChI=1S/C19H27NO4/c1-3-24-18(21)20-13-12-19(22)11-5-4-6-16(19)17(20)14-7-9-15(23-2)10-8-14/h7-10,16-17,22H,3-6,11-13H2,1-2H3/t16-,17-,19-/m0/s1
• InChIKey: IKACVUUEOWOOPQ-LNLFQRSKSA-N

名称和登记号

名称

• IUPAC标准名: ethyl (1R,4aS,8aS)-4a-hydroxy-1-(4-methoxyphenyl)-decahydroisoquinoline-2-carboxylate
• IUPAC传统名: ethyl (1R,4aS,8aS)-4a-hydroxy-1-(4-methoxyphenyl)-octahydroisoquinoline-2-carboxylate

登记号

• PubChem SID: 164256146
• PubChem CID: 11875298

理论计算性质

• Acid pKa: 14.449513
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6010568
• LogD (pH = 7.4): 2.6010568
• Log P: 2.6010568
• 摩尔折射率: 91.4792 cm^3
• 极化性: 36.01138 Å^3
• 极化表面积: 59.0 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