(2S,4S)-4-amino-N-ethyl-1-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carbonyl]pyrrolidine-2-carboxamide

• ChemBase编号: 859919
• 分子式: C17H23N3O4
• 平均质量: 333.38222
• 单一同位素质量: 333.16885623
• SMILES: N1(C(=O)c2oc(C#CC(O)(C)C)cc2)[C@H](C(=O)NCC)C[C@@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1ccc(o1)C#CC(O)(C)C)N
• InChI: InChI=1S/C17H23N3O4/c1-4-19-15(21)13-9-11(18)10-20(13)16(22)14-6-5-12(24-14)7-8-17(2,3)23/h5-6,11,13,23H,4,9-10,18H2,1-3H3,(H,19,21)/t11-,13-/m0/s1
• InChIKey: WLAWFGHOWNMADN-AAEUAGOBSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N-ethyl-1-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carbonyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-ethyl-1-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carbonyl]pyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-N-ethyl-1-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)-2-furoyl]pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.523551
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.6698024
• LogD (pH = 7.4): -2.4677114
• Log P: -0.730169
• 摩尔折射率: 86.5168 cm^3
• 极化性: 33.718685 Å^3
• 极化表面积: 108.8 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: -0.44
• LOG S: -2.56
• 极化表面积: 108.8 Å^2
• 可自由旋转的化学键: 5