methyl (1R,4aS,8aS)-1-(2,5-dimethoxyphenyl)-4a-hydroxy-decahydroisoquinoline-2-carboxylate

• ChemBase编号: 199229
• 分子式: C19H27NO5
• 平均质量: 349.42138
• 单一同位素质量: 349.18892297
• SMILES: N1([C@@H](c2c(ccc(c2)OC)OC)[C@H]2[C@](CC1)(O)CCCC2)C(=O)OC
• Canonical SMILES: COc1ccc(c(c1)[C@@H]1N(CC[C@@]2([C@H]1CCCC2)O)C(=O)OC)OC
• InChI: InChI=1S/C19H27NO5/c1-23-13-7-8-16(24-2)14(12-13)17-15-6-4-5-9-19(15,22)10-11-20(17)18(21)25-3/h7-8,12,15,17,22H,4-6,9-11H2,1-3H3/t15-,17-,19-/m0/s1
• InChIKey: YDOWJOYMAASYIJ-IEZWGBDMSA-N

名称和登记号

名称

• IUPAC标准名: methyl (1R,4aS,8aS)-1-(2,5-dimethoxyphenyl)-4a-hydroxy-decahydroisoquinoline-2-carboxylate
• IUPAC传统名: methyl (1R,4aS,8aS)-1-(2,5-dimethoxyphenyl)-4a-hydroxy-octahydroisoquinoline-2-carboxylate

登记号

• PubChem SID: 164255139
• PubChem CID: 7086841

理论计算性质

• Acid pKa: 14.449376
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0865777
• LogD (pH = 7.4): 2.0865774
• Log P: 2.0865777
• 摩尔折射率: 93.1938 cm^3
• 极化性: 36.70739 Å^3
• 极化表面积: 68.23 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