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

• ChemBase编号: 356759
• 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)Cc1ncccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1ccccn1)NC(=O)c1ccc(s1)C
• InChI: InChI=1S/C19H24N4O2S/c1-3-20-18(24)16-10-15(22-19(25)17-8-7-13(2)26-17)12-23(16)11-14-6-4-5-9-21-14/h4-9,15-16H,3,10-12H2,1-2H3,(H,20,24)(H,22,25)/t15-,16+/m1/s1
• InChIKey: FGTSDBJGKAUOBD-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.471981
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4591134
• LogD (pH = 7.4): 1.6223711
• Log P: 1.6249043
• 摩尔折射率: 101.7959 cm^3
• 极化性: 39.04179 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