3-[(3S,4R)-3-(5-methylfuran-2-yl)-4-(oxane-4-amido)pyrrolidin-1-yl]propanoic acid

• ChemBase ID: 326667
• Molecular Formular: C18H26N2O5
• Molecular Mass: 350.40944
• Monoisotopic Mass: 350.18417194
• SMILES: [C@@H]1(c2oc(cc2)C)[C@@H](NC(=O)C2CCOCC2)CN(C1)CCC(=O)O
• Canonical SMILES: O=C(C1CCOCC1)N[C@H]1CN(C[C@@H]1c1ccc(o1)C)CCC(=O)O
• InChI: InChI=1S/C18H26N2O5/c1-12-2-3-16(25-12)14-10-20(7-4-17(21)22)11-15(14)19-18(23)13-5-8-24-9-6-13/h2-3,13-15H,4-11H2,1H3,(H,19,23)(H,21,22)/t14-,15-/m0/s1
• InChIKey: ZZWPVXGYVNLKMC-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3S,4R)-3-(5-methylfuran-2-yl)-4-(oxane-4-amido)pyrrolidin-1-yl]propanoic acid
• IUPAC Traditional name: 3-[(3S,4R)-3-(5-methylfuran-2-yl)-4-(oxane-4-amido)pyrrolidin-1-yl]propanoic acid
• Synonyms: 3-{(3S*,4R*)-3-(5-methyl-2-furyl)-4-[(tetrahydro-2H-pyran-4-ylcarbonyl)amino]-1-pyrrolidinyl}propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4986205
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.4482007
• LogD (pH = 7.4): -2.483336
• Log P: -2.4468799
• Molar Refractivity: 91.3282 cm^3
• Polarizability: 35.4531 Å^3
• Polar Surface Area: 92.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.74
• LOG S: -2.39
• Polar Surface Area: 92.01 Å^2
• Rotatable Bonds: 6