(2S,4R)-N,1-dimethyl-4-[4-(5-methylfuran-2-yl)benzamido]pyrrolidine-2-carboxamide

• ChemBase ID: 319513
• Molecular Formular: C19H23N3O3
• Molecular Mass: 341.40422
• Monoisotopic Mass: 341.17394161
• SMILES: N1([C@H](C(=O)NC)C[C@@H](NC(=O)c2ccc(c3oc(cc3)C)cc2)C1)C
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C)NC(=O)c1ccc(cc1)c1ccc(o1)C
• InChI: InChI=1S/C19H23N3O3/c1-12-4-9-17(25-12)13-5-7-14(8-6-13)18(23)21-15-10-16(19(24)20-2)22(3)11-15/h4-9,15-16H,10-11H2,1-3H3,(H,20,24)(H,21,23)/t15-,16+/m1/s1
• InChIKey: GCEFTNOAIPYFDE-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-N,1-dimethyl-4-[4-(5-methylfuran-2-yl)benzamido]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-N,1-dimethyl-4-[4-(5-methylfuran-2-yl)benzamido]pyrrolidine-2-carboxamide
• Synonyms: (4R)-N,1-dimethyl-4-{[4-(5-methyl-2-furyl)benzoyl]amino}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.624367
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.15580085
• LogD (pH = 7.4): 0.95605457
• Log P: 1.0281149
• Molar Refractivity: 95.8444 cm^3
• Polarizability: 37.63444 Å^3
• Polar Surface Area: 74.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.85
• LOG S: -2.42
• Polar Surface Area: 74.58 Å^2
• Rotatable Bonds: 4