(2S,4S)-4-amino-1-(4,5-dimethylthiophene-2-carbonyl)-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 777593
• 分子式: C13H19N3O2S
• 平均质量: 281.37386
• 单一同位素质量: 281.11979786
• SMILES: N1(C(=O)c2sc(c(c2)C)C)[C@H](C(=O)NC)C[C@@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1sc(c(c1)C)C)N
• InChI: InChI=1S/C13H19N3O2S/c1-7-4-11(19-8(7)2)13(18)16-6-9(14)5-10(16)12(17)15-3/h4,9-10H,5-6,14H2,1-3H3,(H,15,17)/t9-,10-/m0/s1
• InChIKey: HNPLZEPPUUVSHT-UWVGGRQHSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-(4,5-dimethylthiophene-2-carbonyl)-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-(4,5-dimethylthiophene-2-carbonyl)-N-methylpyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-1-[(4,5-dimethyl-2-thienyl)carbonyl]-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.368776
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.3383453
• LogD (pH = 7.4): -1.1362716
• Log P: 0.6012929
• 摩尔折射率: 74.9824 cm^3
• 极化性: 28.454681 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.51
• LOG S: -2.13
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 2