(2S,4R)-N,N-diethyl-1-(3-methylbut-2-en-1-yl)-4-(5-methylthiophene-2-amido)pyrrolidine-2-carboxamide

• ChemBase编号: 596450
• 分子式: C20H31N3O2S
• 平均质量: 377.54404
• 单一同位素质量: 377.21369825
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](NC(=O)c2sc(cc2)C)C1)CC=C(C)C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1CC=C(C)C)NC(=O)c1ccc(s1)C)CC
• InChI: InChI=1S/C20H31N3O2S/c1-6-22(7-2)20(25)17-12-16(13-23(17)11-10-14(3)4)21-19(24)18-9-8-15(5)26-18/h8-10,16-17H,6-7,11-13H2,1-5H3,(H,21,24)/t16-,17+/m1/s1
• InChIKey: WWELNCGWKLMARP-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N,N-diethyl-1-(3-methylbut-2-en-1-yl)-4-(5-methylthiophene-2-amido)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N,N-diethyl-1-(3-methylbut-2-en-1-yl)-4-(5-methylthiophene-2-amido)pyrrolidine-2-carboxamide
• 别名: (4R)-N,N-diethyl-1-(3-methylbut-2-en-1-yl)-4-{[(5-methyl-2-thienyl)carbonyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.6636715
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7935473
• LogD (pH = 7.4): 2.9061537
• Log P: 2.9783618
• 摩尔折射率: 108.6259 cm^3
• 极化性: 41.14077 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 2.99
• LOG S: -4.51
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7