(2S,4R)-N,N-diethyl-4-(furan-3-amido)-1-methylpyrrolidine-2-carboxamide

• ChemBase ID: 524122
• Molecular Formular: C15H23N3O3
• Molecular Mass: 293.36142
• Monoisotopic Mass: 293.17394161
• SMILES: [C@@H]1(N(C[C@H](NC(=O)c2cocc2)C1)C)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C)NC(=O)c1ccoc1)CC
• InChI: InChI=1S/C15H23N3O3/c1-4-18(5-2)15(20)13-8-12(9-17(13)3)16-14(19)11-6-7-21-10-11/h6-7,10,12-13H,4-5,8-9H2,1-3H3,(H,16,19)/t12-,13+/m1/s1
• InChIKey: UIKLYEWQQVZFSC-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-N,N-diethyl-4-(furan-3-amido)-1-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-N,N-diethyl-4-(furan-3-amido)-1-methylpyrrolidine-2-carboxamide
• Synonyms: (4R)-N,N-diethyl-4-(3-furoylamino)-1-methyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.135527
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.072719
• LogD (pH = 7.4): 0.11091257
• Log P: 0.19861911
• Molar Refractivity: 80.0749 cm^3
• Polarizability: 30.48595 Å^3
• Polar Surface Area: 65.79 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: 0.16
• LOG S: -2.79
• Polar Surface Area: 65.79 Å^2
• Rotatable Bonds: 5