(2S,4S)-4-[3-(benzenesulfonyl)propanamido]-N-ethyl-1-methylpyrrolidine-2-carboxamide

• ChemBase ID: 821980
• Molecular Formular: C17H25N3O4S
• Molecular Mass: 367.4631
• Monoisotopic Mass: 367.1565773
• SMILES: S(=O)(=O)(CCC(=O)N[C@H]1C[C@H](N(C1)C)C(=O)NCC)c1ccccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C)NC(=O)CCS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C17H25N3O4S/c1-3-18-17(22)15-11-13(12-20(15)2)19-16(21)9-10-25(23,24)14-7-5-4-6-8-14/h4-8,13,15H,3,9-12H2,1-2H3,(H,18,22)(H,19,21)/t13-,15-/m0/s1
• InChIKey: HUJIOCGHBNQNHV-ZFWWWQNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-[3-(benzenesulfonyl)propanamido]-N-ethyl-1-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-[3-(benzenesulfonyl)propanamido]-N-ethyl-1-methylpyrrolidine-2-carboxamide
• Synonyms: (4S)-N-ethyl-1-methyl-4-{[3-(phenylsulfonyl)propanoyl]amino}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.691071
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.7523368
• LogD (pH = 7.4): -0.47712678
• Log P: -0.47219953
• Molar Refractivity: 95.3646 cm^3
• Polarizability: 37.9757 Å^3
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.89
• LOG S: -2.43
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 7