3-[(dimethylamino)methyl]-1-[5-(hydroxymethyl)furan-2-carbonyl]pyrrolidin-3-ol

• ChemBase编号: 412320
• 分子式: C13H20N2O4
• 平均质量: 268.3089
• 单一同位素质量: 268.14230713
• SMILES: N1(C(=O)c2oc(cc2)CO)CC(CC1)(CN(C)C)O
• Canonical SMILES: OCc1ccc(o1)C(=O)N1CCC(C1)(O)CN(C)C
• InChI: InChI=1S/C13H20N2O4/c1-14(2)8-13(18)5-6-15(9-13)12(17)11-4-3-10(7-16)19-11/h3-4,16,18H,5-9H2,1-2H3
• InChIKey: GHIVSZJDCITPEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-[5-(hydroxymethyl)furan-2-carbonyl]pyrrolidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-[5-(hydroxymethyl)furan-2-carbonyl]pyrrolidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-[5-(hydroxymethyl)-2-furoyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.477884
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.5113664
• LogD (pH = 7.4): -2.9134545
• Log P: -1.3153507
• 摩尔折射率: 70.7817 cm^3
• 极化性: 26.867971 Å^3
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.82
• LOG S: -0.91
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 4