(2S,4R)-4-amino-1-{[5-(3-chlorophenyl)furan-2-yl]methyl}-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 535640
• Molecular Formular: C19H24ClN3O2
• Molecular Mass: 361.86576
• Monoisotopic Mass: 361.1557047
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)N)Cc1oc(cc1)c1cc(Cl)ccc1
• Canonical SMILES: N[C@H]1CN([C@@H](C1)C(=O)NC(C)C)Cc1ccc(o1)c1cccc(c1)Cl
• InChI: InChI=1S/C19H24ClN3O2/c1-12(2)22-19(24)17-9-15(21)10-23(17)11-16-6-7-18(25-16)13-4-3-5-14(20)8-13/h3-8,12,15,17H,9-11,21H2,1-2H3,(H,22,24)/t15-,17+/m1/s1
• InChIKey: JIMJXQWGKVXPQD-WBVHZDCISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-1-{[5-(3-chlorophenyl)furan-2-yl]methyl}-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-1-{[5-(3-chlorophenyl)furan-2-yl]methyl}-N-isopropylpyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-amino-1-{[5-(3-chlorophenyl)-2-furyl]methyl}-N-isopropylpyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.930554
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.97206664
• LogD (pH = 7.4): 0.2339895
• Log P: 2.1774344
• Molar Refractivity: 99.0427 cm^3
• Polarizability: 40.110508 Å^3
• Polar Surface Area: 71.5 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: 3.36
• LOG S: -4.71
• Polar Surface Area: 71.5 Å^2
• Rotatable Bonds: 5