N-[(3S,5S)-5-(ethylcarbamoyl)-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]-5-methyl-1,2-oxazole-3-carboxamide

• ChemBase ID: 410250
• Molecular Formular: C16H21N5O3S
• Molecular Mass: 363.43464
• Monoisotopic Mass: 363.13651056
• SMILES: c1(noc(c1)C)C(=O)N[C@H]1C[C@H](N(Cc2nccs2)C1)C(=O)NCC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1nccs1)NC(=O)c1noc(c1)C
• InChI: InChI=1S/C16H21N5O3S/c1-3-17-16(23)13-7-11(8-21(13)9-14-18-4-5-25-14)19-15(22)12-6-10(2)24-20-12/h4-6,11,13H,3,7-9H2,1-2H3,(H,17,23)(H,19,22)/t11-,13-/m0/s1
• InChIKey: WIYZRSPYJTVMIH-AAEUAGOBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.526551
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.21390723
• LogD (pH = 7.4): -0.11710884
• Log P: -0.11572103
• Molar Refractivity: 93.2839 cm^3
• Polarizability: 35.15932 Å^3
• Polar Surface Area: 100.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.23
• LOG S: -2.96
• Polar Surface Area: 100.36 Å^2
• Rotatable Bonds: 6