N-[(3S,5S)-5-(ethylcarbamoyl)-1-(furan-2-ylmethyl)pyrrolidin-3-yl]-2-(methylamino)-1,3-thiazole-4-carboxamide

• ChemBase ID: 328470
• Molecular Formular: C17H23N5O3S
• Molecular Mass: 377.46122
• Monoisotopic Mass: 377.15216062
• SMILES: c1(nc(sc1)NC)C(=O)N[C@H]1C[C@H](N(Cc2occc2)C1)C(=O)NCC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccco1)NC(=O)c1csc(n1)NC
• InChI: InChI=1S/C17H23N5O3S/c1-3-19-16(24)14-7-11(8-22(14)9-12-5-4-6-25-12)20-15(23)13-10-26-17(18-2)21-13/h4-6,10-11,14H,3,7-9H2,1-2H3,(H,18,21)(H,19,24)(H,20,23)/t11-,14-/m0/s1
• InChIKey: LKVYHINJKHXLJG-FZMZJTMJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.312315
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.18031907
• LogD (pH = 7.4): 0.44599822
• Log P: 0.46428058
• Molar Refractivity: 99.4232 cm^3
• Polarizability: 37.222855 Å^3
• Polar Surface Area: 99.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.94
• LOG S: -2.46
• Polar Surface Area: 99.5 Å^2
• Rotatable Bonds: 7