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

• ChemBase编号: 611989
• 分子式: C20H31N3O4
• 平均质量: 377.47784
• 单一同位素质量: 377.23145649
• SMILES: c1(C(=O)N[C@H]2C[C@H](N(C(=O)CC(C)(C)C)C2)C(=O)NCC)c(oc(c1)C)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)CC(C)(C)C)NC(=O)c1cc(oc1C)C
• InChI: InChI=1S/C20H31N3O4/c1-7-21-19(26)16-9-14(11-23(16)17(24)10-20(4,5)6)22-18(25)15-8-12(2)27-13(15)3/h8,14,16H,7,9-11H2,1-6H3,(H,21,26)(H,22,25)/t14-,16-/m0/s1
• InChIKey: GLRQDLKQLSBKCP-HOCLYGCPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.538558
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.97632253
• LogD (pH = 7.4): 0.97632277
• Log P: 0.97632277
• 摩尔折射率: 103.2518 cm^3
• 极化性: 39.239727 Å^3
• 极化表面积: 91.65 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: 2.01
• LOG S: -3.67
• 极化表面积: 91.65 Å^2
• 可自由旋转的化学键: 6