(2S,4S)-N-ethyl-1-(furan-2-ylmethyl)-4-(3-methoxypropanamido)pyrrolidine-2-carboxamide

• ChemBase ID: 463673
• Molecular Formular: C16H25N3O4
• Molecular Mass: 323.3874
• Monoisotopic Mass: 323.1845063
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)CCOC)Cc1occc1
• Canonical SMILES: COCCC(=O)N[C@@H]1CN([C@@H](C1)C(=O)NCC)Cc1ccco1
• InChI: InChI=1S/C16H25N3O4/c1-3-17-16(21)14-9-12(18-15(20)6-8-22-2)10-19(14)11-13-5-4-7-23-13/h4-5,7,12,14H,3,6,8-11H2,1-2H3,(H,17,21)(H,18,20)/t12-,14-/m0/s1
• InChIKey: PFUXZLVQVDBUAT-JSGCOSHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-N-ethyl-1-(furan-2-ylmethyl)-4-(3-methoxypropanamido)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-N-ethyl-1-(furan-2-ylmethyl)-4-(3-methoxypropanamido)pyrrolidine-2-carboxamide
• Synonyms: (4S)-N-ethyl-1-(2-furylmethyl)-4-[(3-methoxypropanoyl)amino]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.7427225
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4452841
• LogD (pH = 7.4): -0.56670433
• Log P: -0.5286739
• Molar Refractivity: 85.402 cm^3
• Polarizability: 33.24715 Å^3
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.96
• LOG S: -2.05
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 8