5-acetyl-N-[(1R,3S)-3-{[(2-methylphenyl)methyl]carbamoyl}cyclopentyl]thiophene-2-carboxamide

• ChemBase ID: 676537
• Molecular Formular: C21H24N2O3S
• Molecular Mass: 384.49186
• Monoisotopic Mass: 384.15076364
• SMILES: s1c(C(=O)N[C@H]2C[C@@H](C(=O)NCc3c(C)cccc3)CC2)ccc1C(=O)C
• Canonical SMILES: O=C([C@H]1CC[C@H](C1)NC(=O)c1ccc(s1)C(=O)C)NCc1ccccc1C
• InChI: InChI=1S/C21H24N2O3S/c1-13-5-3-4-6-16(13)12-22-20(25)15-7-8-17(11-15)23-21(26)19-10-9-18(27-19)14(2)24/h3-6,9-10,15,17H,7-8,11-12H2,1-2H3,(H,22,25)(H,23,26)/t15-,17+/m0/s1
• InChIKey: DGUGICAQWMXYJE-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-N-[(1R,3S)-3-{[(2-methylphenyl)methyl]carbamoyl}cyclopentyl]thiophene-2-carboxamide
• IUPAC Traditional name: 5-acetyl-N-[(1R,3S)-3-{[(2-methylphenyl)methyl]carbamoyl}cyclopentyl]thiophene-2-carboxamide
• Synonyms: 5-acetyl-N-((1R*,3S*)-3-{[(2-methylbenzyl)amino]carbonyl}cyclopentyl)-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.386359
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8826048
• LogD (pH = 7.4): 2.8826044
• Log P: 2.8826048
• Molar Refractivity: 106.1357 cm^3
• Polarizability: 40.32619 Å^3
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.0
• LOG S: -3.71
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 6