(2S,4S)-4-(2,5-dimethylfuran-3-amido)-N-ethyl-1-(2-methoxyethyl)pyrrolidine-2-carboxamide

• ChemBase ID: 639977
• Molecular Formular: C17H27N3O4
• Molecular Mass: 337.41398
• Monoisotopic Mass: 337.20015636
• SMILES: c1(C(=O)N[C@H]2C[C@H](N(C2)CCOC)C(=O)NCC)c(oc(c1)C)C
• Canonical SMILES: COCCN1C[C@H](C[C@H]1C(=O)NCC)NC(=O)c1cc(oc1C)C
• InChI: InChI=1S/C17H27N3O4/c1-5-18-17(22)15-9-13(10-20(15)6-7-23-4)19-16(21)14-8-11(2)24-12(14)3/h8,13,15H,5-7,9-10H2,1-4H3,(H,18,22)(H,19,21)/t13-,15-/m0/s1
• InChIKey: FQOXXMPPKXBSMB-ZFWWWQNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-(2,5-dimethylfuran-3-amido)-N-ethyl-1-(2-methoxyethyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-(2,5-dimethylfuran-3-amido)-N-ethyl-1-(2-methoxyethyl)pyrrolidine-2-carboxamide
• Synonyms: (4S)-4-[(2,5-dimethyl-3-furoyl)amino]-N-ethyl-1-(2-methoxyethyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.507757
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0611521
• LogD (pH = 7.4): -0.08014671
• Log P: -0.029717775
• Molar Refractivity: 91.7725 cm^3
• Polarizability: 34.730255 Å^3
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.16
• LOG S: -3.11
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 7