(3S,4S)-1-(5-chlorofuran-2-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid

• ChemBase编号: 626501
• 分子式: C13H14ClNO4
• 平均质量: 283.70756
• 单一同位素质量: 283.06113561
• SMILES: N1(C(=O)c2oc(cc2)Cl)C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: Clc1ccc(o1)C(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C13H14ClNO4/c14-11-4-3-10(19-11)12(16)15-5-8(7-1-2-7)9(6-15)13(17)18/h3-4,7-9H,1-2,5-6H2,(H,17,18)/t8-,9+/m0/s1
• InChIKey: XKAPPFZHLBZIDN-DTWKUNHWSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(5-chlorofuran-2-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-(5-chlorofuran-2-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-(5-chloro-2-furoyl)-4-cyclopropyl-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.105895
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.34029388
• LogD (pH = 7.4): -2.0273998
• Log P: 1.0678244
• 摩尔折射率: 67.5725 cm^3
• 极化性: 25.957903 Å^3
• 极化表面积: 70.75 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.81
• LOG S: -2.81
• 极化表面积: 70.75 Å^2
• 可自由旋转的化学键: 3