N-[(3S,5S)-5-(ethylcarbamoyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]-2-methyl-1H-pyrrole-3-carboxamide

• ChemBase编号: 375623
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2c([nH]cc2)C)C1)Cc1cscc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccsc1)NC(=O)c1cc[nH]c1C
• InChI: InChI=1S/C18H24N4O2S/c1-3-19-18(24)16-8-14(10-22(16)9-13-5-7-25-11-13)21-17(23)15-4-6-20-12(15)2/h4-7,11,14,16,20H,3,8-10H2,1-2H3,(H,19,24)(H,21,23)/t14-,16-/m0/s1
• InChIKey: HMZYEQXAMKCKCG-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]-2-methyl-1H-pyrrole-3-carboxamide
• IUPAC传统名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]-2-methyl-1H-pyrrole-3-carboxamide
• 别名: (4S)-N-ethyl-4-{[(2-methyl-1H-pyrrol-3-yl)carbonyl]amino}-1-(3-thienylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.021112
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.1588241
• LogD (pH = 7.4): 1.2024243
• Log P: 1.2622501
• 摩尔折射率: 99.5431 cm^3
• 极化性: 37.642014 Å^3
• 极化表面积: 77.23 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: 3
• 质子供体: 3
• Log P: 0.21
• LOG S: -3.32
• 极化表面积: 77.23 Å^2
• 可自由旋转的化学键: 6