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

• ChemBase ID: 375623
• Molecular Formular: C18H24N4O2S
• Molecular Mass: 360.47376
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.021112
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.1588241
• LogD (pH = 7.4): 1.2024243
• Log P: 1.2622501
• Molar Refractivity: 99.5431 cm^3
• Polarizability: 37.642014 Å^3
• Polar Surface Area: 77.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.21
• LOG S: -3.32
• Polar Surface Area: 77.23 Å^2
• Rotatable Bonds: 6