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

• ChemBase编号: 198999
• 分子式: C20H29NO5
• 平均质量: 363.44796
• 单一同位素质量: 363.20457303
• SMILES: N1([C@@H](c2c(cc(cc2)OC)OC)[C@H]2[C@](CC1)(O)CCCC2)C(=O)OCC
• Canonical SMILES: CCOC(=O)N1CC[C@@]2([C@H]([C@@H]1c1ccc(cc1OC)OC)CCCC2)O
• InChI: InChI=1S/C20H29NO5/c1-4-26-19(22)21-12-11-20(23)10-6-5-7-16(20)18(21)15-9-8-14(24-2)13-17(15)25-3/h8-9,13,16,18,23H,4-7,10-12H2,1-3H3/t16-,18-,20-/m0/s1
• InChIKey: LCFDWUSJFVKNSI-QRFRQXIXSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164254909
• PubChem CID: 11875213

理论计算性质

• Acid pKa: 14.449378
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4433856
• LogD (pH = 7.4): 2.4433856
• Log P: 2.4433856
• 摩尔折射率: 97.9424 cm^3
• 极化性: 38.543873 Å^3
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 5
• 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