N-[(3R,5S)-1-benzyl-5-(ethylcarbamoyl)pyrrolidin-3-yl]-2-methyl-1,3-thiazole-4-carboxamide

• ChemBase ID: 708356
• Molecular Formular: C19H24N4O2S
• Molecular Mass: 372.48446
• Monoisotopic Mass: 372.16199703
• SMILES: c1(nc(sc1)C)C(=O)N[C@@H]1C[C@H](N(C1)Cc1ccccc1)C(=O)NCC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1ccccc1)NC(=O)c1csc(n1)C
• InChI: InChI=1S/C19H24N4O2S/c1-3-20-19(25)17-9-15(22-18(24)16-12-26-13(2)21-16)11-23(17)10-14-7-5-4-6-8-14/h4-8,12,15,17H,3,9-11H2,1-2H3,(H,20,25)(H,22,24)/t15-,17+/m1/s1
• InChIKey: AVQKOODDVQWMIY-WBVHZDCISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.52571
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.24870647
• LogD (pH = 7.4): 1.3076845
• Log P: 1.3700706
• Molar Refractivity: 101.8059 cm^3
• Polarizability: 39.059464 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: 0.42
• LOG S: -2.27
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 6