ethyl 4-{[(1R,2S)-2-(dimethyl-1,3-oxazole-4-amido)cyclobutyl]amino}piperidine-1-carboxylate

• ChemBase ID: 333505
• Molecular Formular: C18H28N4O4
• Molecular Mass: 364.43932
• Monoisotopic Mass: 364.2110554
• SMILES: c1(nc(oc1C)C)C(=O)N[C@@H]1[C@H](NC2CCN(C(=O)OCC)CC2)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N[C@@H]1CC[C@@H]1NC(=O)c1nc(oc1C)C
• InChI: InChI=1S/C18H28N4O4/c1-4-25-18(24)22-9-7-13(8-10-22)20-14-5-6-15(14)21-17(23)16-11(2)26-12(3)19-16/h13-15,20H,4-10H2,1-3H3,(H,21,23)/t14-,15+/m1/s1
• InChIKey: HKBOJXKOTRUQDY-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-{[(1R,2S)-2-(dimethyl-1,3-oxazole-4-amido)cyclobutyl]amino}piperidine-1-carboxylate
• IUPAC Traditional name: ethyl 4-{[(1R,2S)-2-(dimethyl-1,3-oxazole-4-amido)cyclobutyl]amino}piperidine-1-carboxylate
• Synonyms: ethyl 4-[((1R*,2S*)-2-{[(2,5-dimethyl-1,3-oxazol-4-yl)carbonyl]amino}cyclobutyl)amino]-1-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.484547
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.1006746
• LogD (pH = 7.4): -2.1046581
• Log P: 0.088657685
• Molar Refractivity: 95.6612 cm^3
• Polarizability: 36.833946 Å^3
• Polar Surface Area: 96.7 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: -0.82
• LOG S: -2.47
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 6