(2S,4S)-4-amino-N-methyl-1-[2-(4-methylphenoxymethyl)furan-3-carbonyl]pyrrolidine-2-carboxamide

• ChemBase ID: 714539
• Molecular Formular: C19H23N3O4
• Molecular Mass: 357.40362
• Monoisotopic Mass: 357.16885623
• SMILES: N1(C(=O)c2c(occ2)COc2ccc(cc2)C)[C@H](C(=O)NC)C[C@@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1ccoc1COc1ccc(cc1)C)N
• InChI: InChI=1S/C19H23N3O4/c1-12-3-5-14(6-4-12)26-11-17-15(7-8-25-17)19(24)22-10-13(20)9-16(22)18(23)21-2/h3-8,13,16H,9-11,20H2,1-2H3,(H,21,23)/t13-,16-/m0/s1
• InChIKey: HDKFCAKRRDBTAW-BBRMVZONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-N-methyl-1-[2-(4-methylphenoxymethyl)furan-3-carbonyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-N-methyl-1-[2-(4-methylphenoxymethyl)furan-3-carbonyl]pyrrolidine-2-carboxamide
• Synonyms: (4S)-4-amino-N-methyl-1-{2-[(4-methylphenoxy)methyl]-3-furoyl}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.594348
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.2700415
• LogD (pH = 7.4): -1.0679783
• Log P: 0.66959924
• Molar Refractivity: 96.5029 cm^3
• Polarizability: 36.98894 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: 0.09
• LOG S: -3.19
• Polar Surface Area: 97.8 Å^2
• Rotatable Bonds: 5