1-{4-[(diethylamino)methyl]-5-ethylfuran-2-carbonyl}-3-[(dimethylamino)methyl]pyrrolidin-3-ol

• ChemBase编号: 545194
• 分子式: C19H33N3O3
• 平均质量: 351.48362
• 单一同位素质量: 351.25219193
• SMILES: c1(C(=O)N2CC(CC2)(CN(C)C)O)oc(c(c1)CN(CC)CC)CC
• Canonical SMILES: CCN(Cc1cc(oc1CC)C(=O)N1CCC(C1)(O)CN(C)C)CC
• InChI: InChI=1S/C19H33N3O3/c1-6-16-15(12-21(7-2)8-3)11-17(25-16)18(23)22-10-9-19(24,14-22)13-20(4)5/h11,24H,6-10,12-14H2,1-5H3
• InChIKey: VCWAOIKTUCTGRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(diethylamino)methyl]-5-ethylfuran-2-carbonyl}-3-[(dimethylamino)methyl]pyrrolidin-3-ol
• IUPAC传统名: 1-{4-[(diethylamino)methyl]-5-ethylfuran-2-carbonyl}-3-[(dimethylamino)methyl]pyrrolidin-3-ol
• 别名: 1-{4-[(diethylamino)methyl]-5-ethyl-2-furoyl}-3-[(dimethylamino)methyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.982612
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.9222608
• LogD (pH = 7.4): -1.5502157
• Log P: 0.9090944
• 摩尔折射率: 101.8019 cm^3
• 极化性: 38.681873 Å^3
• 极化表面积: 60.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.18
• LOG S: -2.77
• 极化表面积: 60.16 Å^2
• 可自由旋转的化学键: 8