5-(2-chlorophenyl)-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]furan-2-carboxamide

• ChemBase ID: 381672
• Molecular Formular: C15H15ClN2O3
• Molecular Mass: 306.7442
• Monoisotopic Mass: 306.07712003
• SMILES: c1(oc(C(=O)N[C@H]2[C@@H](CNC2)O)cc1)c1c(Cl)cccc1
• Canonical SMILES: O[C@@H]1CNC[C@H]1NC(=O)c1ccc(o1)c1ccccc1Cl
• InChI: InChI=1S/C15H15ClN2O3/c16-10-4-2-1-3-9(10)13-5-6-14(21-13)15(20)18-11-7-17-8-12(11)19/h1-6,11-12,17,19H,7-8H2,(H,18,20)/t11-,12-/m1/s1
• InChIKey: RUDZOCUMHNSAQO-VXGBXAGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-chlorophenyl)-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]furan-2-carboxamide
• IUPAC Traditional name: 5-(2-chlorophenyl)-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]furan-2-carboxamide
• Synonyms: 5-(2-chlorophenyl)-N-[(3R*,4R*)-4-hydroxy-3-pyrrolidinyl]-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.023051
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.0225146
• LogD (pH = 7.4): -1.0687085
• Log P: 1.1725837
• Molar Refractivity: 78.6306 cm^3
• Polarizability: 31.65871 Å^3
• Polar Surface Area: 74.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.22
• LOG S: -2.48
• Polar Surface Area: 74.5 Å^2
• Rotatable Bonds: 3