(2S,4R)-N,N-diethyl-1-(furan-3-ylmethyl)-4-(1-methylcyclopropaneamido)pyrrolidine-2-carboxamide

• ChemBase ID: 685228
• 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)C2(CC2)C)C1)Cc1cocc1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1Cc1cocc1)NC(=O)C1(C)CC1)CC
• InChI: InChI=1S/C19H29N3O3/c1-4-21(5-2)17(23)16-10-15(20-18(24)19(3)7-8-19)12-22(16)11-14-6-9-25-13-14/h6,9,13,15-16H,4-5,7-8,10-12H2,1-3H3,(H,20,24)/t15-,16+/m1/s1
• InChIKey: PKDZBKJQWKLZLM-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-N,N-diethyl-1-(furan-3-ylmethyl)-4-(1-methylcyclopropaneamido)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-N,N-diethyl-1-(furan-3-ylmethyl)-4-(1-methylcyclopropaneamido)pyrrolidine-2-carboxamide
• Synonyms: (4R)-N,N-diethyl-1-(3-furylmethyl)-4-{[(1-methylcyclopropyl)carbonyl]amino}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.266115
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.36946508
• LogD (pH = 7.4): 1.3538332
• Log P: 1.4047283
• Molar Refractivity: 95.9172 cm^3
• Polarizability: 37.312737 Å^3
• Polar Surface Area: 65.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.77
• LOG S: -2.39
• Polar Surface Area: 65.79 Å^2
• Rotatable Bonds: 7