(3S,4S)-4-cyclopropyl-1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}pyrrolidine-3-carboxylic acid

• ChemBase编号: 568346
• 分子式: C16H19N3O3
• 平均质量: 301.34036
• 单一同位素质量: 301.14264148
• SMILES: [C@@H]1([C@H](C2CC2)CN(C1)Cc1oc(c2n[nH]cc2)cc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1C1CC1)Cc1ccc(o1)c1cc[nH]n1
• InChI: InChI=1S/C16H19N3O3/c20-16(21)13-9-19(8-12(13)10-1-2-10)7-11-3-4-15(22-11)14-5-6-17-18-14/h3-6,10,12-13H,1-2,7-9H2,(H,17,18)(H,20,21)/t12-,13+/m0/s1
• InChIKey: LZPWMVBTNWZNPS-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7154589
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0863858
• LogD (pH = 7.4): -1.0822229
• Log P: -1.081341
• 摩尔折射率: 80.7666 cm^3
• 极化性: 32.1191 Å^3
• 极化表面积: 82.36 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: 5
• 质子供体: 2
• Log P: 1.58
• LOG S: -4.82
• 极化表面积: 82.36 Å^2
• 可自由旋转的化学键: 5