(2S,4S)-4-(2,5-dimethylfuran-3-amido)-N,N-diethyl-1-methylpyrrolidine-2-carboxamide

• ChemBase编号: 782775
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: c1(C(=O)N[C@H]2C[C@H](N(C2)C)C(=O)N(CC)CC)c(oc(c1)C)C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C)NC(=O)c1cc(oc1C)C)CC
• InChI: InChI=1S/C17H27N3O3/c1-6-20(7-2)17(22)15-9-13(10-19(15)5)18-16(21)14-8-11(3)23-12(14)4/h8,13,15H,6-7,9-10H2,1-5H3,(H,18,21)/t13-,15-/m0/s1
• InChIKey: BHQOTTSKAPEFQG-ZFWWWQNUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.69769
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7177475
• LogD (pH = 7.4): 0.5010935
• Log P: 0.5977418
• 摩尔折射率: 90.3743 cm^3
• 极化性: 34.007595 Å^3
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.08
• LOG S: -2.47
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 5