(2S,4S)-4-(furan-2-amido)-1-methyl-N-[(3S)-2-oxoazepan-3-yl]pyrrolidine-2-carboxamide

• ChemBase ID: 789164
• Molecular Formular: C17H24N4O4
• Molecular Mass: 348.39686
• Monoisotopic Mass: 348.17975527
• SMILES: N1([C@H](C(=O)N[C@@H]2C(=O)NCCCC2)C[C@H](NC(=O)c2occc2)C1)C
• Canonical SMILES: CN1C[C@H](C[C@H]1C(=O)N[C@H]1CCCCNC1=O)NC(=O)c1ccco1
• InChI: InChI=1S/C17H24N4O4/c1-21-10-11(19-17(24)14-6-4-8-25-14)9-13(21)16(23)20-12-5-2-3-7-18-15(12)22/h4,6,8,11-13H,2-3,5,7,9-10H2,1H3,(H,18,22)(H,19,24)(H,20,23)/t11-,12-,13-/m0/s1
• InChIKey: BKUFWDIHWZIKDE-AVGNSLFASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-(furan-2-amido)-1-methyl-N-[(3S)-2-oxoazepan-3-yl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-(furan-2-amido)-1-methyl-N-[(3S)-2-oxoazepan-3-yl]pyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-4-(2-furoylamino)-1-methyl-N-[(3S)-2-oxoazepan-3-yl]pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.008314
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.4106659
• LogD (pH = 7.4): -0.87532485
• Log P: -0.8616326
• Molar Refractivity: 90.2493 cm^3
• Polarizability: 34.711082 Å^3
• Polar Surface Area: 103.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.5
• LOG S: -1.77
• Polar Surface Area: 103.68 Å^2
• Rotatable Bonds: 4