1-{[(3R,4R)-1-(furan-3-carbonyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}piperidin-4-ol

• ChemBase编号: 430842
• 分子式: C16H24N2O4
• 平均质量: 308.37276
• 单一同位素质量: 308.17360726
• SMILES: N1(C(=O)c2cocc2)C[C@H]([C@H](C1)CO)CN1CCC(CC1)O
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)O)C(=O)c1cocc1
• InChI: InChI=1S/C16H24N2O4/c19-10-14-9-18(16(21)12-3-6-22-11-12)8-13(14)7-17-4-1-15(20)2-5-17/h3,6,11,13-15,19-20H,1-2,4-5,7-10H2/t13-,14-/m1/s1
• InChIKey: DSVDVQSJRPIULX-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(3R,4R)-1-(furan-3-carbonyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}piperidin-4-ol
• IUPAC传统名: 1-{[(3R,4R)-1-(furan-3-carbonyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}piperidin-4-ol
• 别名: 1-{[(3R*,4R*)-1-(3-furoyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.981168
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.2750225
• LogD (pH = 7.4): -2.584873
• Log P: -1.2162107
• 摩尔折射率: 83.0383 cm^3
• 极化性: 31.645718 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: -1.39
• LOG S: -1.57
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 4