(2S,4S)-N-ethyl-1-(furan-3-ylmethyl)-4-[3-(thiophen-2-yl)propanamido]pyrrolidine-2-carboxamide

• ChemBase编号: 493925
• 分子式: C19H25N3O3S
• 平均质量: 375.4851
• 单一同位素质量: 375.16166268
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)CCc1sccc1)Cc1cocc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccoc1)NC(=O)CCc1cccs1
• InChI: InChI=1S/C19H25N3O3S/c1-2-20-19(24)17-10-15(12-22(17)11-14-7-8-25-13-14)21-18(23)6-5-16-4-3-9-26-16/h3-4,7-9,13,15,17H,2,5-6,10-12H2,1H3,(H,20,24)(H,21,23)/t15-,17-/m0/s1
• InChIKey: LUVKMSFDMYEJRX-RDJZCZTQSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-1-(furan-3-ylmethyl)-4-[3-(thiophen-2-yl)propanamido]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-1-(furan-3-ylmethyl)-4-[3-(thiophen-2-yl)propanamido]pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-1-(3-furylmethyl)-4-{[3-(2-thienyl)propanoyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.795942
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.80296916
• LogD (pH = 7.4): 1.6458051
• Log P: 1.6802236
• 摩尔折射率: 100.7385 cm^3
• 极化性: 38.93889 Å^3
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.83
• LOG S: -2.65
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 8