(4aS,8aS)-2-{5-[(diethylamino)methyl]-2-methylfuran-3-carbonyl}-decahydroisoquinolin-4a-ol

• ChemBase编号: 557416
• 分子式: C20H32N2O3
• 平均质量: 348.47968
• 单一同位素质量: 348.24129289
• SMILES: c1(C(=O)N2C[C@H]3[C@](CC2)(O)CCCC3)c(oc(c1)CN(CC)CC)C
• Canonical SMILES: CCN(Cc1oc(c(c1)C(=O)N1CC[C@@]2([C@H](C1)CCCC2)O)C)CC
• InChI: InChI=1S/C20H32N2O3/c1-4-21(5-2)14-17-12-18(15(3)25-17)19(23)22-11-10-20(24)9-7-6-8-16(20)13-22/h12,16,24H,4-11,13-14H2,1-3H3/t16-,20-/m0/s1
• InChIKey: DOMJLYDDHGYYHI-JXFKEZNVSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aS)-2-{5-[(diethylamino)methyl]-2-methylfuran-3-carbonyl}-decahydroisoquinolin-4a-ol
• IUPAC传统名: (4aS,8aS)-2-{5-[(diethylamino)methyl]-2-methylfuran-3-carbonyl}-octahydroisoquinolin-4a-ol
• 别名: (4aS*,8aS*)-2-{5-[(diethylamino)methyl]-2-methyl-3-furoyl}octahydroisoquinolin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.470194
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.83462834
• LogD (pH = 7.4): 0.9390523
• Log P: 1.7673838
• 摩尔折射率: 100.612 cm^3
• 极化性: 38.266556 Å^3
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.61
• LOG S: -3.97
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 5