(2S,4S)-N-ethyl-4-(furan-2-amido)-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]pyrrolidine-2-carboxamide

• ChemBase编号: 564454
• 分子式: C17H21N5O5
• 平均质量: 375.37914
• 单一同位素质量: 375.1542688
• SMILES: N1(C(=O)Cc2nonc2C)[C@H](C(=O)NCC)C[C@H](NC(=O)c2occc2)C1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)Cc1nonc1C)NC(=O)c1ccco1
• InChI: InChI=1S/C17H21N5O5/c1-3-18-16(24)13-7-11(19-17(25)14-5-4-6-26-14)9-22(13)15(23)8-12-10(2)20-27-21-12/h4-6,11,13H,3,7-9H2,1-2H3,(H,18,24)(H,19,25)/t11-,13-/m0/s1
• InChIKey: YGYPRIZOHDMNST-AAEUAGOBSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-4-(furan-2-amido)-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-4-(furan-2-amido)-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-4-(2-furoylamino)-1-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.920319
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2945639
• LogD (pH = 7.4): -1.294564
• Log P: -1.2945639
• 摩尔折射率: 93.8903 cm^3
• 极化性: 34.992775 Å^3
• 极化表面积: 130.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -1.02
• LOG S: -2.38
• 极化表面积: 130.57 Å^2
• 可自由旋转的化学键: 6