5-(2-chlorophenyl)-N-[(3S,4S)-4-methoxy-1-(propan-2-yl)pyrrolidin-3-yl]furan-2-carboxamide

• ChemBase ID: 482983
• Molecular Formular: C19H23ClN2O3
• Molecular Mass: 362.85052
• Monoisotopic Mass: 362.13972029
• SMILES: c1(oc(C(=O)N[C@H]2CN(C[C@@H]2OC)C(C)C)cc1)c1c(Cl)cccc1
• Canonical SMILES: CO[C@H]1CN(C[C@@H]1NC(=O)c1ccc(o1)c1ccccc1Cl)C(C)C
• InChI: InChI=1S/C19H23ClN2O3/c1-12(2)22-10-15(18(11-22)24-3)21-19(23)17-9-8-16(25-17)13-6-4-5-7-14(13)20/h4-9,12,15,18H,10-11H2,1-3H3,(H,21,23)/t15-,18-/m0/s1
• InChIKey: OJKUJUROPFDFKB-YJBOKZPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-chlorophenyl)-N-[(3S,4S)-4-methoxy-1-(propan-2-yl)pyrrolidin-3-yl]furan-2-carboxamide
• IUPAC Traditional name: 5-(2-chlorophenyl)-N-[(3S,4S)-1-isopropyl-4-methoxypyrrolidin-3-yl]furan-2-carboxamide
• Synonyms: 5-(2-chlorophenyl)-N-[(3S*,4S*)-1-isopropyl-4-methoxy-3-pyrrolidinyl]-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.5286255
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7301168
• LogD (pH = 7.4): 2.4522796
• Log P: 2.9721413
• Molar Refractivity: 97.8439 cm^3
• Polarizability: 39.08509 Å^3
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.89
• LOG S: -4.31
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 5