methyl (1R,4aS,8aS)-1-[4-(diethylamino)phenyl]-4a-hydroxy-decahydroisoquinoline-2-carboxylate

• ChemBase编号: 201975
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: N1([C@H]([C@H]2[C@](CC1)(O)CCCC2)c1ccc(N(CC)CC)cc1)C(=O)OC
• Canonical SMILES: CCN(c1ccc(cc1)[C@@H]1N(CC[C@@]2([C@H]1CCCC2)O)C(=O)OC)CC
• InChI: InChI=1S/C21H32N2O3/c1-4-22(5-2)17-11-9-16(10-12-17)19-18-8-6-7-13-21(18,25)14-15-23(19)20(24)26-3/h9-12,18-19,25H,4-8,13-15H2,1-3H3/t18-,19-,21-/m0/s1
• InChIKey: BAPXFDGYOLEISY-ZJOUEHCJSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164257885
• PubChem CID: 7069682

理论计算性质

• Acid pKa: 14.449513
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8268278
• LogD (pH = 7.4): 3.2154818
• Log P: 3.22358
• 摩尔折射率: 104.1932 cm^3
• 极化性: 40.149254 Å^3
• 极化表面积: 53.01 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

• 分类: Derivatives & analogs of Natural Compounds