N-[(3R,5S)-5-({[(2-methylphenyl)carbamoyl]methyl}carbamoyl)pyrrolidin-3-yl]thiophene-2-carboxamide

• ChemBase ID: 337780
• Molecular Formular: C19H22N4O3S
• Molecular Mass: 386.46798
• Monoisotopic Mass: 386.14126158
• SMILES: C(=O)(c1sccc1)N[C@@H]1C[C@H](NC1)C(=O)NCC(=O)Nc1c(C)cccc1
• Canonical SMILES: O=C(Nc1ccccc1C)CNC(=O)[C@H]1NC[C@@H](C1)NC(=O)c1cccs1
• InChI: InChI=1S/C19H22N4O3S/c1-12-5-2-3-6-14(12)23-17(24)11-21-18(25)15-9-13(10-20-15)22-19(26)16-7-4-8-27-16/h2-8,13,15,20H,9-11H2,1H3,(H,21,25)(H,22,26)(H,23,24)/t13-,15+/m1/s1
• InChIKey: WTWNLBHNTYFDFU-HIFRSBDPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,5S)-5-({[(2-methylphenyl)carbamoyl]methyl}carbamoyl)pyrrolidin-3-yl]thiophene-2-carboxamide
• IUPAC Traditional name: N-[(3R,5S)-5-({[(2-methylphenyl)carbamoyl]methyl}carbamoyl)pyrrolidin-3-yl]thiophene-2-carboxamide
• Synonyms: (2S,4R)-N-{2-[(2-methylphenyl)amino]-2-oxoethyl}-4-[(2-thienylcarbonyl)amino]pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.346781
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -1.8106474
• LogD (pH = 7.4): -0.18333283
• Log P: 1.0766217
• Molar Refractivity: 104.1659 cm^3
• Polarizability: 39.329674 Å^3
• Polar Surface Area: 99.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 0.74
• LOG S: -2.65
• Polar Surface Area: 99.33 Å^2
• Rotatable Bonds: 6