(3S,4S)-1-[5-(hydroxymethyl)furan-2-carbonyl]-4-(propan-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 435574
• 分子式: C14H19NO5
• 平均质量: 281.30436
• 单一同位素质量: 281.12632271
• SMILES: N1(C(=O)c2oc(cc2)CO)C[C@H]([C@@H](C1)C(C)C)C(=O)O
• Canonical SMILES: OCc1ccc(o1)C(=O)N1C[C@H]([C@@H](C1)C(C)C)C(=O)O
• InChI: InChI=1S/C14H19NO5/c1-8(2)10-5-15(6-11(10)14(18)19)13(17)12-4-3-9(7-16)20-12/h3-4,8,10-11,16H,5-7H2,1-2H3,(H,18,19)/t10-,11+/m0/s1
• InChIKey: ANLRULFLXDQEON-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[5-(hydroxymethyl)furan-2-carbonyl]-4-(propan-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-[5-(hydroxymethyl)furan-2-carbonyl]-4-isopropylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-[5-(hydroxymethyl)-2-furoyl]-4-isopropyl-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.2832403
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.87510014
• LogD (pH = 7.4): -2.6099858
• Log P: 0.36514628
• 摩尔折射率: 71.2622 cm^3
• 极化性: 27.128782 Å^3
• 极化表面积: 90.98 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: 0.19
• LOG S: -1.41
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 4