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

• ChemBase ID: 677516
• Molecular Formular: C19H29N3O3
• Molecular Mass: 347.45186
• Monoisotopic Mass: 347.2208918
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](NC(=O)c2cocc2)C1)C1CCCC1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C1CCCC1)NC(=O)c1ccoc1)CC
• InChI: InChI=1S/C19H29N3O3/c1-3-21(4-2)19(24)17-11-15(12-22(17)16-7-5-6-8-16)20-18(23)14-9-10-25-13-14/h9-10,13,15-17H,3-8,11-12H2,1-2H3,(H,20,23)/t15-,17+/m1/s1
• InChIKey: RWDCVTSVDKTDON-WBVHZDCISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.135522
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.628756
• LogD (pH = 7.4): 1.0767951
• Log P: 1.553321
• Molar Refractivity: 96.4881 cm^3
• Polarizability: 37.106895 Å^3
• Polar Surface Area: 65.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.65
• LOG S: -3.14
• Polar Surface Area: 65.79 Å^2
• Rotatable Bonds: 6