N-[(1S,2R)-2-(cycloheptylamino)cyclobutyl]-5-[(methylsulfanyl)methyl]furan-2-carboxamide

• ChemBase ID: 594697
• Molecular Formular: C18H28N2O2S
• Molecular Mass: 336.49212
• Monoisotopic Mass: 336.18714915
• SMILES: c1(C(=O)N[C@@H]2[C@H](NC3CCCCCC3)CC2)oc(cc1)CSC
• Canonical SMILES: CSCc1ccc(o1)C(=O)N[C@H]1CC[C@H]1NC1CCCCCC1
• InChI: InChI=1S/C18H28N2O2S/c1-23-12-14-8-11-17(22-14)18(21)20-16-10-9-15(16)19-13-6-4-2-3-5-7-13/h8,11,13,15-16,19H,2-7,9-10,12H2,1H3,(H,20,21)/t15-,16+/m1/s1
• InChIKey: UENKINXAZXZEEU-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2R)-2-(cycloheptylamino)cyclobutyl]-5-[(methylsulfanyl)methyl]furan-2-carboxamide
• IUPAC Traditional name: N-[(1S,2R)-2-(cycloheptylamino)cyclobutyl]-5-[(methylsulfanyl)methyl]furan-2-carboxamide
• Synonyms: N-[(1S*,2R*)-2-(cycloheptylamino)cyclobutyl]-5-[(methylthio)methyl]-2-furamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.98
• Polar Surface Area: 54.27 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 2
• Log P: 2.73

JChem

• Molar Refractivity: 95.172 cm^3
• Polarizability: 37.100945 Å^3
• Polar Surface Area: 54.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.02106
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.07216395
• LogD (pH = 7.4): 0.61733985
• Log P: 3.1476986