(2S,4S)-1-benzyl-4-(2,5-dimethylfuran-3-amido)-N-ethylpyrrolidine-2-carboxamide

• ChemBase编号: 524379
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(C(=O)N[C@H]2C[C@H](N(C2)Cc2ccccc2)C(=O)NCC)c(oc(c1)C)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1)NC(=O)c1cc(oc1C)C
• InChI: InChI=1S/C21H27N3O3/c1-4-22-21(26)19-11-17(13-24(19)12-16-8-6-5-7-9-16)23-20(25)18-10-14(2)27-15(18)3/h5-10,17,19H,4,11-13H2,1-3H3,(H,22,26)(H,23,25)/t17-,19-/m0/s1
• InChIKey: QYGYQFSXPPZLNV-HKUYNNGSSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-benzyl-4-(2,5-dimethylfuran-3-amido)-N-ethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-benzyl-4-(2,5-dimethylfuran-3-amido)-N-ethylpyrrolidine-2-carboxamide
• 别名: (4S)-1-benzyl-4-[(2,5-dimethyl-3-furoyl)amino]-N-ethyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.539329
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.54510504
• LogD (pH = 7.4): 1.6675558
• Log P: 1.7417308
• 摩尔折射率: 105.3416 cm^3
• 极化性: 39.89608 Å^3
• 极化表面积: 74.58 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: 4
• 质子供体: 2
• Log P: 1.82
• LOG S: -3.45
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 6