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

• ChemBase编号: 198440
• 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)c1c(OCC)cccc1)C(=O)OC
• Canonical SMILES: CCOc1ccccc1[C@@H]1N(CC[C@@]2([C@H]1CCCC2)O)C(=O)OC
• InChI: InChI=1S/C19H27NO4/c1-3-24-16-10-5-4-8-14(16)17-15-9-6-7-11-19(15,22)12-13-20(17)18(21)23-2/h4-5,8,10,15,17,22H,3,6-7,9,11-13H2,1-2H3/t15-,17-,19-/m0/s1
• InChIKey: PTRMFMMOKSBZOP-IEZWGBDMSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164254350
• PubChem CID: 7084259

理论计算性质

• Acid pKa: 14.449378
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6010568
• LogD (pH = 7.4): 2.6010568
• Log P: 2.6010568
• 摩尔折射率: 91.4792 cm^3
• 极化性: 36.011486 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

• 简要说明: Stereoisomers
• 分类: Derivatives & analogs of Natural Compounds