N-[(1S,2R)-2-(cyclopentylamino)cyclobutyl]-5-(1H-imidazol-1-ylmethyl)furan-2-carboxamide

• ChemBase ID: 823116
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: c1(C(=O)N[C@@H]2[C@H](NC3CCCC3)CC2)oc(cc1)Cn1cncc1
• Canonical SMILES: O=C(c1ccc(o1)Cn1cncc1)N[C@H]1CC[C@H]1NC1CCCC1
• InChI: InChI=1S/C18H24N4O2/c23-18(17-8-5-14(24-17)11-22-10-9-19-12-22)21-16-7-6-15(16)20-13-3-1-2-4-13/h5,8-10,12-13,15-16,20H,1-4,6-7,11H2,(H,21,23)/t15-,16+/m1/s1
• InChIKey: OIFUCXLZYTZZBI-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2R)-2-(cyclopentylamino)cyclobutyl]-5-(1H-imidazol-1-ylmethyl)furan-2-carboxamide
• IUPAC Traditional name: N-[(1S,2R)-2-(cyclopentylamino)cyclobutyl]-5-(imidazol-1-ylmethyl)furan-2-carboxamide
• Synonyms: N-[(1S*,2R*)-2-(cyclopentylamino)cyclobutyl]-5-(1H-imidazol-1-ylmethyl)-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.345444
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.3644757
• LogD (pH = 7.4): -1.0992521
• Log P: 1.3731191
• Molar Refractivity: 90.7846 cm^3
• Polarizability: 34.859806 Å^3
• Polar Surface Area: 72.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.5
• LOG S: -2.02
• Polar Surface Area: 72.09 Å^2
• Rotatable Bonds: 6