(2S,4S)-N-ethyl-4-(5-methylthiophene-2-amido)-1-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 725026
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2sc(cc2)C)C1)Cc1cnccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cccnc1)NC(=O)c1ccc(s1)C
• InChI: InChI=1S/C19H24N4O2S/c1-3-21-18(24)16-9-15(22-19(25)17-7-6-13(2)26-17)12-23(16)11-14-5-4-8-20-10-14/h4-8,10,15-16H,3,9,11-12H2,1-2H3,(H,21,24)(H,22,25)/t15-,16-/m0/s1
• InChIKey: KNRNGPPARRJOBJ-HOTGVXAUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.469941
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0054251
• LogD (pH = 7.4): 1.5303106
• Log P: 1.5434325
• 摩尔折射率: 102.3181 cm^3
• 极化性: 39.040966 Å^3
• 极化表面积: 74.33 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: 0.35
• LOG S: -2.23
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6