N-[4-({[(3S,4S)-4-methoxy-1-(propan-2-yl)pyrrolidin-3-yl]carbamoyl}methoxy)phenyl]propanamide

• ChemBase ID: 499049
• Molecular Formular: C19H29N3O4
• Molecular Mass: 363.45126
• Monoisotopic Mass: 363.21580642
• SMILES: N1(C[C@@H]([C@H](C1)OC)NC(=O)COc1ccc(NC(=O)CC)cc1)C(C)C
• Canonical SMILES: CO[C@H]1CN(C[C@@H]1NC(=O)COc1ccc(cc1)NC(=O)CC)C(C)C
• InChI: InChI=1S/C19H29N3O4/c1-5-18(23)20-14-6-8-15(9-7-14)26-12-19(24)21-16-10-22(13(2)3)11-17(16)25-4/h6-9,13,16-17H,5,10-12H2,1-4H3,(H,20,23)(H,21,24)/t16-,17-/m0/s1
• InChIKey: KOPLEZSMAAVTMH-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-({[(3S,4S)-4-methoxy-1-(propan-2-yl)pyrrolidin-3-yl]carbamoyl}methoxy)phenyl]propanamide
• IUPAC Traditional name: N-[4-({[(3S,4S)-1-isopropyl-4-methoxypyrrolidin-3-yl]carbamoyl}methoxy)phenyl]propanamide
• Synonyms: N-[4-(2-{[(3S*,4S*)-1-isopropyl-4-methoxypyrrolidin-3-yl]amino}-2-oxoethoxy)phenyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.885545
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2349789
• LogD (pH = 7.4): 0.5378233
• Log P: 1.3415987
• Molar Refractivity: 100.416 cm^3
• Polarizability: 38.854824 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.49
• LOG S: -3.98
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 8