6-[(2E)-3-(4-chlorophenyl)prop-2-enoyl]-N-[3-(pyridin-4-yl)propyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase ID: 504113
• Molecular Formular: C25H28ClN3O2
• Molecular Mass: 437.96172
• Monoisotopic Mass: 437.18700483
• SMILES: C12(C(C1)C(=O)NCCCc1ccncc1)CCN(C(=O)/C=C/c1ccc(Cl)cc1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)/C=C/c1ccc(cc1)Cl)NCCCc1ccncc1
• InChI: InChI=1S/C25H28ClN3O2/c26-21-6-3-20(4-7-21)5-8-23(30)29-16-11-25(12-17-29)18-22(25)24(31)28-13-1-2-19-9-14-27-15-10-19/h3-10,14-15,22H,1-2,11-13,16-18H2,(H,28,31)/b8-5+
• InChIKey: HWVZSNAHDZZPTP-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(2E)-3-(4-chlorophenyl)prop-2-enoyl]-N-[3-(pyridin-4-yl)propyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC Traditional name: 6-[(2E)-3-(4-chlorophenyl)prop-2-enoyl]-N-[3-(pyridin-4-yl)propyl]-6-azaspiro[2.5]octane-1-carboxamide
• Synonyms: 6-[(2E)-3-(4-chlorophenyl)-2-propenoyl]-N-[3-(4-pyridinyl)propyl]-6-azaspiro[2.5]octane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.520076
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.117054
• LogD (pH = 7.4): 3.232012
• Log P: 3.2337554
• Molar Refractivity: 123.6143 cm^3
• Polarizability: 47.45529 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.49
• LOG S: -6.62
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 7