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

• ChemBase编号: 515445
• 分子式: C16H25N3O3S
• 平均质量: 339.453
• 单一同位素质量: 339.16166268
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)NC(=O)CCSC)Cc1cocc1
• Canonical SMILES: CSCCC(=O)N[C@H]1CN([C@@H](C1)C(=O)NCC)Cc1cocc1
• InChI: InChI=1S/C16H25N3O3S/c1-3-17-16(21)14-8-13(18-15(20)5-7-23-2)10-19(14)9-12-4-6-22-11-12/h4,6,11,13-14H,3,5,7-10H2,1-2H3,(H,17,21)(H,18,20)/t13-,14+/m1/s1
• InChIKey: XHPHFOQVLMFXHD-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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
• Acid pKa: 14.812029
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.33067733
• LogD (pH = 7.4): 0.5121586
• Log P: 0.54657704
• 摩尔折射率: 91.4529 cm^3
• 极化性: 35.589462 Å^3

Provided by Chembridge

• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 2
• Log P: -0.11
• LOG S: -2.89