(1R,4aS,8aS)-1-[4-(diethylamino)phenyl]-2-(3,4,5-triethoxybenzoyl)-decahydroisoquinolin-4a-ol

• ChemBase编号: 201540
• 分子式: C32H46N2O5
• 平均质量: 538.71804
• 单一同位素质量: 538.34067258
• SMILES: N1(C(=O)c2cc(c(c(c2)OCC)OCC)OCC)[C@H]([C@H]2[C@](CC1)(O)CCCC2)c1ccc(N(CC)CC)cc1
• Canonical SMILES: CCOc1cc(cc(c1OCC)OCC)C(=O)N1CC[C@@]2([C@H]([C@@H]1c1ccc(cc1)N(CC)CC)CCCC2)O
• InChI: InChI=1S/C32H46N2O5/c1-6-33(7-2)25-16-14-23(15-17-25)29-26-13-11-12-18-32(26,36)19-20-34(29)31(35)24-21-27(37-8-3)30(39-10-5)28(22-24)38-9-4/h14-17,21-22,26,29,36H,6-13,18-20H2,1-5H3/t26-,29-,32-/m0/s1
• InChIKey: SNCZWXBANJWZBM-OBWKWBNQSA-N

名称和登记号

名称

• IUPAC标准名: (1R,4aS,8aS)-1-[4-(diethylamino)phenyl]-2-(3,4,5-triethoxybenzoyl)-decahydroisoquinolin-4a-ol
• IUPAC传统名: (1R,4aS,8aS)-1-[4-(diethylamino)phenyl]-2-(3,4,5-triethoxybenzoyl)-octahydroisoquinolin-4a-ol

登记号

• PubChem SID: 164257450
• PubChem CID: 16399873

理论计算性质

• Acid pKa: 14.449721
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.658942
• LogD (pH = 7.4): 5.0477695
• Log P: 5.0558734
• 摩尔折射率: 156.8755 cm^3
• 极化性: 60.07229 Å^3
• 极化表面积: 71.47 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds