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

• ChemBase ID: 711425
• Molecular Formular: C19H30N4O2S
• Molecular Mass: 378.5321
• Monoisotopic Mass: 378.20894722
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)C2CCC2)C1)Cc1sc(nc1CC)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1sc(nc1CC)C)NC(=O)C1CCC1
• InChI: InChI=1S/C19H30N4O2S/c1-4-15-17(26-12(3)21-15)11-23-10-14(9-16(23)19(25)20-5-2)22-18(24)13-7-6-8-13/h13-14,16H,4-11H2,1-3H3,(H,20,25)(H,22,24)/t14-,16-/m0/s1
• InChIKey: XYKVPXBJGYIBTO-HOCLYGCPSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.113722
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.08399247
• LogD (pH = 7.4): 1.2379245
• Log P: 1.3187561
• Molar Refractivity: 102.5101 cm^3
• Polarizability: 39.91563 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.67
• LOG S: -2.53
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 7