(2S,4S)-N-ethyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-(thiophene-3-amido)pyrrolidine-2-carboxamide

• ChemBase ID: 578073
• Molecular Formular: C17H22N4O2S2
• Molecular Mass: 378.51218
• Monoisotopic Mass: 378.11841796
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2cscc2)C1)Cc1c(ncs1)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1scnc1C)NC(=O)c1ccsc1
• InChI: InChI=1S/C17H22N4O2S2/c1-3-18-17(23)14-6-13(20-16(22)12-4-5-24-9-12)7-21(14)8-15-11(2)19-10-25-15/h4-5,9-10,13-14H,3,6-8H2,1-2H3,(H,18,23)(H,20,22)/t13-,14-/m0/s1
• InChIKey: FGPZHTHMLGWUEQ-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-N-ethyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-(thiophene-3-amido)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-N-ethyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-(thiophene-3-amido)pyrrolidine-2-carboxamide
• Synonyms: (4S)-N-ethyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-[(3-thienylcarbonyl)amino]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.624463
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.11178042
• LogD (pH = 7.4): 0.87772936
• Log P: 0.905407
• Molar Refractivity: 99.2186 cm^3
• Polarizability: 37.76457 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.01
• LOG S: -3.26
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 6