N-[(3R,4S)-1-(2-hydroxyethyl)-4-propylpyrrolidin-3-yl]-5-(hydroxymethyl)furan-2-carboxamide

• ChemBase编号: 574435
• 分子式: C15H24N2O4
• 平均质量: 296.36206
• 单一同位素质量: 296.17360726
• SMILES: c1(C(=O)N[C@@H]2[C@H](CN(C2)CCO)CCC)oc(cc1)CO
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)c1ccc(o1)CO)CCO
• InChI: InChI=1S/C15H24N2O4/c1-2-3-11-8-17(6-7-18)9-13(11)16-15(20)14-5-4-12(10-19)21-14/h4-5,11,13,18-19H,2-3,6-10H2,1H3,(H,16,20)/t11-,13-/m0/s1
• InChIKey: FWUBIGAEWGVUGE-AAEUAGOBSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(2-hydroxyethyl)-4-propylpyrrolidin-3-yl]-5-(hydroxymethyl)furan-2-carboxamide
• IUPAC传统名: N-[(3R,4S)-1-(2-hydroxyethyl)-4-propylpyrrolidin-3-yl]-5-(hydroxymethyl)furan-2-carboxamide
• 别名: N-[(3R*,4S*)-1-(2-hydroxyethyl)-4-propyl-3-pyrrolidinyl]-5-(hydroxymethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.471389
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.5936258
• LogD (pH = 7.4): -0.82611495
• Log P: -0.09433456
• 摩尔折射率: 79.6138 cm^3
• 极化性: 30.528267 Å^3
• 极化表面积: 85.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.19
• LOG S: -2.83
• 极化表面积: 85.94 Å^2
• 可自由旋转的化学键: 7