4-methanesulfonyl-N-[(1R,3S)-3-(pyrrolidine-1-carbonyl)cyclopentyl]benzamide

• ChemBase ID: 422509
• Molecular Formular: C18H24N2O4S
• Molecular Mass: 364.45916
• Monoisotopic Mass: 364.14567826
• SMILES: S(=O)(=O)(c1ccc(C(=O)N[C@H]2C[C@@H](C(=O)N3CCCC3)CC2)cc1)C
• Canonical SMILES: O=C(N1CCCC1)[C@H]1CC[C@H](C1)NC(=O)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C18H24N2O4S/c1-25(23,24)16-8-5-13(6-9-16)17(21)19-15-7-4-14(12-15)18(22)20-10-2-3-11-20/h5-6,8-9,14-15H,2-4,7,10-12H2,1H3,(H,19,21)/t14-,15+/m0/s1
• InChIKey: QAGBKSMVMUDTJE-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methanesulfonyl-N-[(1R,3S)-3-(pyrrolidine-1-carbonyl)cyclopentyl]benzamide
• IUPAC Traditional name: 4-methanesulfonyl-N-[(1R,3S)-3-(pyrrolidine-1-carbonyl)cyclopentyl]benzamide
• Synonyms: 4-(methylsulfonyl)-N-[(1R*,3S*)-3-(1-pyrrolidinylcarbonyl)cyclopentyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.039061
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5115235
• LogD (pH = 7.4): 0.51152396
• Log P: 0.5115241
• Molar Refractivity: 95.8464 cm^3
• Polarizability: 37.35025 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.23
• LOG S: -3.36
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 4