(1R,4aS,8aS)-1-[4-(diethylamino)phenyl]-2-(2-methoxybenzoyl)-decahydroisoquinolin-4a-ol

• ChemBase编号: 199019
• 分子式: C27H36N2O3
• 平均质量: 436.58634
• 单一同位素质量: 436.27259302
• SMILES: N1(C(=O)c2c(OC)cccc2)[C@H]([C@H]2[C@](CC1)(O)CCCC2)c1ccc(N(CC)CC)cc1
• Canonical SMILES: CCN(c1ccc(cc1)[C@@H]1N(CC[C@@]2([C@H]1CCCC2)O)C(=O)c1ccccc1OC)CC
• InChI: InChI=1S/C27H36N2O3/c1-4-28(5-2)21-15-13-20(14-16-21)25-23-11-8-9-17-27(23,31)18-19-29(25)26(30)22-10-6-7-12-24(22)32-3/h6-7,10,12-16,23,25,31H,4-5,8-9,11,17-19H2,1-3H3/t23-,25-,27-/m0/s1
• InChIKey: CDRPREWFAAIKMU-RMDSEJHCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,4aS,8aS)-1-[4-(diethylamino)phenyl]-2-(2-methoxybenzoyl)-decahydroisoquinolin-4a-ol
• IUPAC传统名: (1R,4aS,8aS)-1-[4-(diethylamino)phenyl]-2-(2-methoxybenzoyl)-octahydroisoquinolin-4a-ol

登记号

• PubChem SID: 164254929
• PubChem CID: 16399312

理论计算性质

• Acid pKa: 14.449721
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.903861
• LogD (pH = 7.4): 4.2926884
• Log P: 4.3007917
• 摩尔折射率: 129.7033 cm^3
• 极化性: 49.513477 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6
• 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