1-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-2-methoxy-2-methylpropan-1-one

• ChemBase ID: 504721
• Molecular Formular: C14H22N2O3
• Molecular Mass: 266.33608
• Monoisotopic Mass: 266.16304257
• SMILES: N1(C(=O)C(OC)(C)C)C[C@H](c2oc(cc2)C)[C@H](C1)N
• Canonical SMILES: COC(C(=O)N1C[C@@H]([C@H](C1)c1ccc(o1)C)N)(C)C
• InChI: InChI=1S/C14H22N2O3/c1-9-5-6-12(19-9)10-7-16(8-11(10)15)13(17)14(2,3)18-4/h5-6,10-11H,7-8,15H2,1-4H3/t10-,11-/m0/s1
• InChIKey: ZYIQQCMEGWUGKP-QWRGUYRKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-2-methoxy-2-methylpropan-1-one
• IUPAC Traditional name: 1-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-2-methoxy-2-methylpropan-1-one
• Synonyms: (3R*,4S*)-1-(2-methoxy-2-methylpropanoyl)-4-(5-methyl-2-furyl)-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.4517336
• LogD (pH = 7.4): -0.9817065
• Log P: 0.37379763
• Molar Refractivity: 72.2815 cm^3
• Polarizability: 28.246185 Å^3
• Polar Surface Area: 68.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.91
• LOG S: -1.92
• Polar Surface Area: 68.7 Å^2
• Rotatable Bonds: 3