1-phenyl-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]spiro[2.4]heptane-1-carboxamide

• ChemBase ID: 424205
• Molecular Formular: C22H28N4O
• Molecular Mass: 364.48392
• Monoisotopic Mass: 364.22631154
• SMILES: C1(C2(C1)CCCC2)(C(=O)N[C@@H]1CC[C@@H](n2cnnc2)CC1)c1ccccc1
• Canonical SMILES: O=C(C1(CC21CCCC2)c1ccccc1)N[C@@H]1CC[C@H](CC1)n1cnnc1
• InChI: InChI=1S/C22H28N4O/c27-20(25-18-8-10-19(11-9-18)26-15-23-24-16-26)22(17-6-2-1-3-7-17)14-21(22)12-4-5-13-21/h1-3,6-7,15-16,18-19H,4-5,8-14H2,(H,25,27)/t18-,19-,22?
• InChIKey: CVJIRQFPVBUWHU-DDDLIOIYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]spiro[2.4]heptane-1-carboxamide
• IUPAC Traditional name: 1-phenyl-N-[(1r,4r)-4-(1,2,4-triazol-4-yl)cyclohexyl]spiro[2.4]heptane-1-carboxamide
• Synonyms: 1-phenyl-N-[trans-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]spiro[2.4]heptane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.398323
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7243462
• LogD (pH = 7.4): 2.7246058
• Log P: 2.7246091
• Molar Refractivity: 106.3294 cm^3
• Polarizability: 40.577404 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.66
• LOG S: -4.13
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 4