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

• ChemBase编号: 201982
• 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)c1ccc(cc1)OC)C(=O)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1N(CC[C@@]2([C@H]1CCCC2)O)C(=O)OC
• InChI: InChI=1S/C18H25NO4/c1-22-14-8-6-13(7-9-14)16-15-5-3-4-10-18(15,21)11-12-19(16)17(20)23-2/h6-9,15-16,21H,3-5,10-12H2,1-2H3/t15-,16-,18-/m0/s1
• InChIKey: JXLWJCVCHNLVIM-BQFCYCMXSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164257892
• PubChem CID: 7088442

理论计算性质

• Acid pKa: 14.449513
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2442489
• LogD (pH = 7.4): 2.2442489
• Log P: 2.2442489
• 摩尔折射率: 86.7306 cm^3
• 极化性: 34.173576 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

• 简要说明: Stereoisomers
• 分类: Rare Derivatives of Natural Compounds