3-[(3R,4S)-3-[5-(hydroxymethyl)furan-2-amido]-4-(propan-2-yl)pyrrolidin-1-yl]propanoic acid

• ChemBase编号: 336895
• 分子式: C16H24N2O5
• 平均质量: 324.37216
• 单一同位素质量: 324.16852188
• SMILES: c1(C(=O)N[C@@H]2[C@H](CN(C2)CCC(=O)O)C(C)C)oc(cc1)CO
• Canonical SMILES: OCc1ccc(o1)C(=O)N[C@H]1CN(C[C@@H]1C(C)C)CCC(=O)O
• InChI: InChI=1S/C16H24N2O5/c1-10(2)12-7-18(6-5-15(20)21)8-13(12)17-16(22)14-4-3-11(9-19)23-14/h3-4,10,12-13,19H,5-9H2,1-2H3,(H,17,22)(H,20,21)/t12-,13+/m1/s1
• InChIKey: QRLBHHDOGZHFCC-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-3-[5-(hydroxymethyl)furan-2-amido]-4-(propan-2-yl)pyrrolidin-1-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-3-[5-(hydroxymethyl)furan-2-amido]-4-isopropylpyrrolidin-1-yl]propanoic acid
• 别名: 3-((3R*,4S*)-3-{[5-(hydroxymethyl)-2-furoyl]amino}-4-isopropyl-1-pyrrolidinyl)propanoic acid

理论计算性质

JChem

• Acid pKa: 3.786281
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.577338
• LogD (pH = 7.4): -2.5824046
• Log P: -2.5729585
• 摩尔折射率: 84.0531 cm^3
• 极化性: 32.308075 Å^3
• 极化表面积: 103.01 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: 6
• 质子供体: 3
• Log P: 0.08
• LOG S: -2.94
• 极化表面积: 103.01 Å^2
• 可自由旋转的化学键: 7