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

• ChemBase编号: 198927
• 分子式: C18H25NO4
• 平均质量: 319.3954
• 单一同位素质量: 319.17835829
• SMILES: N1([C@H]([C@H]2[C@](CC1)(O)CCCC2)c1c(OC)cccc1)C(=O)OC
• Canonical SMILES: COC(=O)N1CC[C@@]2([C@H]([C@@H]1c1ccccc1OC)CCCC2)O
• InChI: InChI=1S/C18H25NO4/c1-22-15-9-4-3-7-13(15)16-14-8-5-6-10-18(14,21)11-12-19(16)17(20)23-2/h3-4,7,9,14,16,21H,5-6,8,10-12H2,1-2H3/t14-,16-,18-/m0/s1
• InChIKey: JMXOIDJMADPXNT-ZVZYQTTQSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164254837
• PubChem CID: 7086407

理论计算性质

• Acid pKa: 14.449378
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2442489
• LogD (pH = 7.4): 2.2442489
• Log P: 2.2442489
• 摩尔折射率: 86.7306 cm^3
• 极化性: 34.17384 Å^3
• 极化表面积: 59.0 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

• 分类: Derivatives & analogs of Natural Compounds