N-{3-[(3S,4S)-3-hydroxy-4-(propan-2-yloxy)pyrrolidine-1-carbonyl]phenyl}propanamide

• ChemBase ID: 862573
• Molecular Formular: C17H24N2O4
• Molecular Mass: 320.38346
• Monoisotopic Mass: 320.17360726
• SMILES: N1(C(=O)c2cc(NC(=O)CC)ccc2)C[C@@H]([C@H](C1)O)OC(C)C
• Canonical SMILES: CCC(=O)Nc1cccc(c1)C(=O)N1C[C@@H]([C@H](C1)O)OC(C)C
• InChI: InChI=1S/C17H24N2O4/c1-4-16(21)18-13-7-5-6-12(8-13)17(22)19-9-14(20)15(10-19)23-11(2)3/h5-8,11,14-15,20H,4,9-10H2,1-3H3,(H,18,21)/t14-,15-/m0/s1
• InChIKey: DKRANZUTXQVZLM-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[(3S,4S)-3-hydroxy-4-(propan-2-yloxy)pyrrolidine-1-carbonyl]phenyl}propanamide
• IUPAC Traditional name: N-{3-[(3S,4S)-3-hydroxy-4-isopropoxypyrrolidine-1-carbonyl]phenyl}propanamide
• Synonyms: N-(3-{[(3S*,4S*)-3-hydroxy-4-isopropoxypyrrolidin-1-yl]carbonyl}phenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.502399
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.193799
• LogD (pH = 7.4): 1.1937988
• Log P: 1.1937991
• Molar Refractivity: 88.2943 cm^3
• Polarizability: 33.385952 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.49
• LOG S: -2.81
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 5