3-[(3R,4S)-1-(2,5-dimethylfuran-3-carbonyl)-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid

• ChemBase ID: 844204
• Molecular Formular: C19H28N2O5
• Molecular Mass: 364.43602
• Monoisotopic Mass: 364.19982201
• SMILES: c1(C(=O)N2C[C@H]([C@@H](N3CCOCC3)CC2)CCC(=O)O)c(oc(c1)C)C
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N1CCOCC1)C(=O)c1cc(oc1C)C
• InChI: InChI=1S/C19H28N2O5/c1-13-11-16(14(2)26-13)19(24)21-6-5-17(20-7-9-25-10-8-20)15(12-21)3-4-18(22)23/h11,15,17H,3-10,12H2,1-2H3,(H,22,23)/t15-,17+/m1/s1
• InChIKey: RURGRFISWQCVQA-WBVHZDCISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-1-(2,5-dimethylfuran-3-carbonyl)-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid
• IUPAC Traditional name: 3-[(3R,4S)-1-(2,5-dimethylfuran-3-carbonyl)-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid
• Synonyms: 3-[(3R*,4S*)-1-(2,5-dimethyl-3-furoyl)-4-morpholin-4-ylpiperidin-3-yl]propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1146255
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9855893
• LogD (pH = 7.4): -2.1579921
• Log P: -1.9822758
• Molar Refractivity: 97.552 cm^3
• Polarizability: 37.008102 Å^3
• Polar Surface Area: 83.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.89
• LOG S: -2.62
• Polar Surface Area: 83.22 Å^2
• Rotatable Bonds: 5