(2S,4R)-4-(furan-3-amido)-N-methyl-1-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]pyrrolidine-2-carboxamide

• ChemBase ID: 763740
• Molecular Formular: C18H23N5O4
• Molecular Mass: 373.40632
• Monoisotopic Mass: 373.17500424
• SMILES: N1([C@H](C(=O)NC)C[C@@H](NC(=O)c2cocc2)C1)C(=O)CCn1c(ncc1)C
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(=O)CCn1ccnc1C)NC(=O)c1ccoc1
• InChI: InChI=1S/C18H23N5O4/c1-12-20-5-7-22(12)6-3-16(24)23-10-14(9-15(23)18(26)19-2)21-17(25)13-4-8-27-11-13/h4-5,7-8,11,14-15H,3,6,9-10H2,1-2H3,(H,19,26)(H,21,25)/t14-,15+/m1/s1
• InChIKey: URCANLXBUAPRNW-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-(furan-3-amido)-N-methyl-1-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-(furan-3-amido)-N-methyl-1-[3-(2-methylimidazol-1-yl)propanoyl]pyrrolidine-2-carboxamide
• Synonyms: (4R)-4-(3-furoylamino)-N-methyl-1-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.062067
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.38439
• LogD (pH = 7.4): -1.6156346
• Log P: -1.3719202
• Molar Refractivity: 96.4427 cm^3
• Polarizability: 36.583633 Å^3
• Polar Surface Area: 109.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.24
• LOG S: -2.17
• Polar Surface Area: 109.47 Å^2
• Rotatable Bonds: 6