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

• ChemBase ID: 366632
• Molecular Formular: C17H26N4O3S
• Molecular Mass: 366.47834
• Monoisotopic Mass: 366.17256171
• SMILES: c1(nc(sc1)C)C(=O)N[C@H]1C[C@H](N(C1)C1CCOCC1)C(=O)NCC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C1CCOCC1)NC(=O)c1csc(n1)C
• InChI: InChI=1S/C17H26N4O3S/c1-3-18-17(23)15-8-12(9-21(15)13-4-6-24-7-5-13)20-16(22)14-10-25-11(2)19-14/h10,12-13,15H,3-9H2,1-2H3,(H,18,23)(H,20,22)/t12-,15-/m0/s1
• InChIKey: VAYMKZLFXRKIRB-WFASDCNBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.498966
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.1835952
• LogD (pH = 7.4): -0.6434068
• Log P: -0.3932165
• Molar Refractivity: 95.6688 cm^3
• Polarizability: 36.86164 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.69
• LOG S: -2.46
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 5