(2S,4R)-N,N-diethyl-4-[5-(hydroxymethyl)furan-2-amido]-1-(2-methylpropyl)pyrrolidine-2-carboxamide

• ChemBase编号: 610060
• 分子式: C19H31N3O4
• 平均质量: 365.46714
• 单一同位素质量: 365.23145649
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](NC(=O)c2oc(cc2)CO)C1)CC(C)C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1CC(C)C)NC(=O)c1ccc(o1)CO)CC
• InChI: InChI=1S/C19H31N3O4/c1-5-21(6-2)19(25)16-9-14(11-22(16)10-13(3)4)20-18(24)17-8-7-15(12-23)26-17/h7-8,13-14,16,23H,5-6,9-12H2,1-4H3,(H,20,24)/t14-,16+/m1/s1
• InChIKey: AFMXQAHNAHFIBW-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N,N-diethyl-4-[5-(hydroxymethyl)furan-2-amido]-1-(2-methylpropyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N,N-diethyl-4-[5-(hydroxymethyl)furan-2-amido]-1-(2-methylpropyl)pyrrolidine-2-carboxamide
• 别名: (4R)-N,N-diethyl-4-{[5-(hydroxymethyl)-2-furoyl]amino}-1-isobutyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.475816
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4817475
• LogD (pH = 7.4): 0.15807079
• Log P: 0.51557475
• 摩尔折射率: 100.39 cm^3
• 极化性: 38.471405 Å^3
• 极化表面积: 86.02 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: 5
• 质子供体: 2
• Log P: 0.28
• LOG S: -3.41
• 极化表面积: 86.02 Å^2
• 可自由旋转的化学键: 8