N-[(3S,4R)-4-(4-methylphenyl)-1-(morpholine-4-sulfonyl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 497325
• Molecular Formular: C17H25N3O4S
• Molecular Mass: 367.4631
• Monoisotopic Mass: 367.1565773
• SMILES: S(=O)(=O)(N1C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C)N1CCOCC1
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C17H25N3O4S/c1-13-3-5-15(6-4-13)16-11-20(12-17(16)18-14(2)21)25(22,23)19-7-9-24-10-8-19/h3-6,16-17H,7-12H2,1-2H3,(H,18,21)/t16-,17+/m0/s1
• InChIKey: VULXMPUAWIUSDZ-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-4-(4-methylphenyl)-1-(morpholine-4-sulfonyl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-4-(4-methylphenyl)-1-(morpholine-4-sulfonyl)pyrrolidin-3-yl]acetamide
• Synonyms: N-[(3S*,4R*)-4-(4-methylphenyl)-1-(4-morpholinylsulfonyl)-3-pyrrolidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.3684025
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.21848658
• LogD (pH = 7.4): -0.21848653
• Log P: -0.21848652
• Molar Refractivity: 95.0157 cm^3
• Polarizability: 37.830257 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.67
• LOG S: -2.62
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 2