(2S,4S)-4-amino-N-ethyl-1-[5-(3-methoxyphenyl)furan-2-carbonyl]pyrrolidine-2-carboxamide

• ChemBase ID: 705847
• Molecular Formular: C19H23N3O4
• Molecular Mass: 357.40362
• Monoisotopic Mass: 357.16885623
• SMILES: N1(C(=O)c2oc(cc2)c2cc(OC)ccc2)[C@H](C(=O)NCC)C[C@@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1ccc(o1)c1cccc(c1)OC)N
• InChI: InChI=1S/C19H23N3O4/c1-3-21-18(23)15-10-13(20)11-22(15)19(24)17-8-7-16(26-17)12-5-4-6-14(9-12)25-2/h4-9,13,15H,3,10-11,20H2,1-2H3,(H,21,23)/t13-,15-/m0/s1
• InChIKey: DHYZTTNOJAHZDK-ZFWWWQNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-N-ethyl-1-[5-(3-methoxyphenyl)furan-2-carbonyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-N-ethyl-1-[5-(3-methoxyphenyl)furan-2-carbonyl]pyrrolidine-2-carboxamide
• Synonyms: (4S)-4-amino-N-ethyl-1-[5-(3-methoxyphenyl)-2-furoyl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.9743395
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.5838945
• LogD (pH = 7.4): -1.3818038
• Log P: 0.35573918
• Molar Refractivity: 96.6114 cm^3
• Polarizability: 38.402847 Å^3
• Polar Surface Area: 97.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.43
• LOG S: -2.17
• Polar Surface Area: 97.8 Å^2
• Rotatable Bonds: 5