(3S,4S)-4-cyclopropyl-1-[(5-ethylfuran-2-yl)methyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 338985
• 分子式: C15H21NO3
• 平均质量: 263.33214
• 单一同位素质量: 263.15214354
• SMILES: [C@@H]1([C@H](C2CC2)CN(C1)Cc1oc(cc1)CC)C(=O)O
• Canonical SMILES: CCc1ccc(o1)CN1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C15H21NO3/c1-2-11-5-6-12(19-11)7-16-8-13(10-3-4-10)14(9-16)15(17)18/h5-6,10,13-14H,2-4,7-9H2,1H3,(H,17,18)/t13-,14+/m0/s1
• InChIKey: DQIVRMKEDRTCFQ-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-[(5-ethylfuran-2-yl)methyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-[(5-ethylfuran-2-yl)methyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-[(5-ethyl-2-furyl)methyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6613386
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6206663
• LogD (pH = 7.4): -0.6178182
• Log P: -0.6165337
• 摩尔折射率: 72.1112 cm^3
• 极化性: 27.963839 Å^3
• 极化表面积: 53.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.42
• LOG S: -5.26
• 极化表面积: 53.68 Å^2
• 可自由旋转的化学键: 5