(2S,4S)-1-(5-acetylthiophene-3-carbonyl)-4-amino-N,N-diethylpyrrolidine-2-carboxamide

• ChemBase编号: 858110
• 分子式: C16H23N3O3S
• 平均质量: 337.43712
• 单一同位素质量: 337.14601261
• SMILES: N1(C(=O)c2cc(sc2)C(=O)C)[C@H](C(=O)N(CC)CC)C[C@@H](C1)N
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C(=O)c1csc(c1)C(=O)C)N)CC
• InChI: InChI=1S/C16H23N3O3S/c1-4-18(5-2)16(22)13-7-12(17)8-19(13)15(21)11-6-14(10(3)20)23-9-11/h6,9,12-13H,4-5,7-8,17H2,1-3H3/t12-,13-/m0/s1
• InChIKey: ILBIMUCDAZCGGP-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-(5-acetylthiophene-3-carbonyl)-4-amino-N,N-diethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-(5-acetylthiophene-3-carbonyl)-4-amino-N,N-diethylpyrrolidine-2-carboxamide
• 别名: (2S,4S)-1-[(5-acetyl-3-thienyl)carbonyl]-4-amino-N,N-diethylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.762911
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9561067
• LogD (pH = 7.4): -1.6130669
• Log P: -0.063049786
• 摩尔折射率: 89.6816 cm^3
• 极化性: 34.21588 Å^3
• 极化表面积: 83.71 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: -0.63
• LOG S: -2.43
• 极化表面积: 83.71 Å^2
• 可自由旋转的化学键: 5