N-[(3S,5S)-5-{[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}-1-methylpyrrolidin-3-yl]thiophene-2-carboxamide

• ChemBase编号: 768930
• 分子式: C20H24N4O3S
• 平均质量: 400.49456
• 单一同位素质量: 400.15691165
• SMILES: N1([C@H](C(=O)N[C@H](C(=O)N)Cc2ccccc2)C[C@H](NC(=O)c2sccc2)C1)C
• Canonical SMILES: NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1C[C@@H](CN1C)NC(=O)c1cccs1
• InChI: InChI=1S/C20H24N4O3S/c1-24-12-14(22-20(27)17-8-5-9-28-17)11-16(24)19(26)23-15(18(21)25)10-13-6-3-2-4-7-13/h2-9,14-16H,10-12H2,1H3,(H2,21,25)(H,22,27)(H,23,26)/t14-,15-,16-/m0/s1
• InChIKey: KUEPQZZQLAQMQV-JYJNAYRXSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-5-{[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}-1-methylpyrrolidin-3-yl]thiophene-2-carboxamide
• IUPAC传统名: N-[(3S,5S)-5-{[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}-1-methylpyrrolidin-3-yl]thiophene-2-carboxamide
• 别名: (2S,4S)-N-[(1S)-2-amino-1-benzyl-2-oxoethyl]-1-methyl-4-[(2-thienylcarbonyl)amino]pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.177786
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.40911868
• LogD (pH = 7.4): 0.9175823
• Log P: 0.9300943
• 摩尔折射率: 107.0772 cm^3
• 极化性: 41.248417 Å^3
• 极化表面积: 104.53 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: 4
• 质子供体: 3
• Log P: 0.83
• LOG S: -2.83
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 7