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

• ChemBase编号: 332765
• 分子式: C20H31N3O4
• 平均质量: 377.47784
• 单一同位素质量: 377.23145649
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](NC(=O)c2oc(cc2)CO)C1)C1CCCC1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C1CCCC1)NC(=O)c1ccc(o1)CO)CC
• InChI: InChI=1S/C20H31N3O4/c1-3-22(4-2)20(26)17-11-14(12-23(17)15-7-5-6-8-15)21-19(25)18-10-9-16(13-24)27-18/h9-10,14-15,17,24H,3-8,11-13H2,1-2H3,(H,21,25)/t14-,17+/m1/s1
• InChIKey: UFTLCTFIQCICKO-PBHICJAKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.475815
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4531536
• LogD (pH = 7.4): 0.21848717
• Log P: 0.62597346
• 摩尔折射率: 103.059 cm^3
• 极化性: 39.587173 Å^3
• 极化表面积: 86.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.36
• LOG S: -2.26
• 极化表面积: 86.02 Å^2
• 可自由旋转的化学键: 7