4-{3-[(3S,4R)-3-acetamido-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]propoxy}benzamide

• ChemBase ID: 635629
• Molecular Formular: C21H27N3O4
• Molecular Mass: 385.45678
• Monoisotopic Mass: 385.20015636
• SMILES: [C@H]1(c2oc(cc2)C)[C@H](NC(=O)C)CN(C1)CCCOc1ccc(C(=O)N)cc1
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(o1)C)CCCOc1ccc(cc1)C(=O)N
• InChI: InChI=1S/C21H27N3O4/c1-14-4-9-20(28-14)18-12-24(13-19(18)23-15(2)25)10-3-11-27-17-7-5-16(6-8-17)21(22)26/h4-9,18-19H,3,10-13H2,1-2H3,(H2,22,26)(H,23,25)/t18-,19-/m1/s1
• InChIKey: VFZHATNDLAEEDH-RTBURBONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[(3S,4R)-3-acetamido-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]propoxy}benzamide
• IUPAC Traditional name: 4-{3-[(3S,4R)-3-acetamido-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]propoxy}benzamide
• Synonyms: 4-{3-[(3S*,4R*)-3-(acetylamino)-4-(5-methyl-2-furyl)-1-pyrrolidinyl]propoxy}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.485118
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8243251
• LogD (pH = 7.4): -0.05522665
• Log P: 0.69299096
• Molar Refractivity: 106.2895 cm^3
• Polarizability: 40.659027 Å^3
• Polar Surface Area: 97.8 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.7
• LOG S: -3.46
• Polar Surface Area: 97.8 Å^2
• Rotatable Bonds: 8