(2S,4S)-4-amino-N-ethyl-1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 546289
• 分子式: C15H21N5O2
• 平均质量: 303.35954
• 单一同位素质量: 303.16952494
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)N)Cc1oc(c2n[nH]cc2)cc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccc(o1)c1cc[nH]n1)N
• InChI: InChI=1S/C15H21N5O2/c1-2-17-15(21)13-7-10(16)8-20(13)9-11-3-4-14(22-11)12-5-6-18-19-12/h3-6,10,13H,2,7-9,16H2,1H3,(H,17,21)(H,18,19)/t10-,13-/m0/s1
• InChIKey: QCFITTCCEDQAPS-GWCFXTLKSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N-ethyl-1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-ethyl-1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}pyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-N-ethyl-1-{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.2020235
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.248719
• LogD (pH = 7.4): -2.0941486
• Log P: -0.15315092
• 摩尔折射率: 83.1345 cm^3
• 极化性: 33.22502 Å^3
• 极化表面积: 100.18 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: 3
• Log P: 0.64
• LOG S: -1.96
• 极化表面积: 100.18 Å^2
• 可自由旋转的化学键: 5