(2S,4R)-N-ethyl-4-(2-hydroxyacetamido)-1-(5-methoxyfuran-2-carbonyl)pyrrolidine-2-carboxamide

• ChemBase编号: 502525
• 分子式: C15H21N3O6
• 平均质量: 339.34374
• 单一同位素质量: 339.14303541
• SMILES: N1(C(=O)c2oc(cc2)OC)[C@H](C(=O)NCC)C[C@H](C1)NC(=O)CO
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)c1ccc(o1)OC)NC(=O)CO
• InChI: InChI=1S/C15H21N3O6/c1-3-16-14(21)10-6-9(17-12(20)8-19)7-18(10)15(22)11-4-5-13(23-2)24-11/h4-5,9-10,19H,3,6-8H2,1-2H3,(H,16,21)(H,17,20)/t9-,10+/m1/s1
• InChIKey: ZCEQXNXASOSTRB-ZJUUUORDSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-ethyl-4-(2-hydroxyacetamido)-1-(5-methoxyfuran-2-carbonyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-ethyl-4-(2-hydroxyacetamido)-1-(5-methoxyfuran-2-carbonyl)pyrrolidine-2-carboxamide
• 别名: (4R)-N-ethyl-4-(glycoloylamino)-1-(5-methoxy-2-furoyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.248494
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.1205978
• LogD (pH = 7.4): -2.1205983
• Log P: -2.1205978
• 摩尔折射率: 81.997 cm^3
• 极化性: 31.657227 Å^3
• 极化表面积: 121.11 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: 6
• 质子供体: 3
• Log P: -1.24
• LOG S: -1.93
• 极化表面积: 121.11 Å^2
• 可自由旋转的化学键: 6