6-[(2-phenyl-1,3-thiazol-5-yl)methyl]-N-[2-(pyridin-2-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase ID: 677280
• Molecular Formular: C25H28N4OS
• Molecular Mass: 432.58102
• Monoisotopic Mass: 432.19838254
• SMILES: C12(C(C1)C(=O)NCCc1ncccc1)CCN(Cc1sc(nc1)c1ccccc1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)Cc1cnc(s1)c1ccccc1)NCCc1ccccn1
• InChI: InChI=1S/C25H28N4OS/c30-23(27-13-9-20-8-4-5-12-26-20)22-16-25(22)10-14-29(15-11-25)18-21-17-28-24(31-21)19-6-2-1-3-7-19/h1-8,12,17,22H,9-11,13-16,18H2,(H,27,30)
• InChIKey: DVCMRIMVMQZLAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(2-phenyl-1,3-thiazol-5-yl)methyl]-N-[2-(pyridin-2-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC Traditional name: 6-[(2-phenyl-1,3-thiazol-5-yl)methyl]-N-[2-(pyridin-2-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• Synonyms: 6-[(2-phenyl-1,3-thiazol-5-yl)methyl]-N-[2-(2-pyridinyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.314515
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.32424188
• LogD (pH = 7.4): 2.1314878
• Log P: 3.1691148
• Molar Refractivity: 133.65 cm^3
• Polarizability: 48.612038 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.12
• LOG S: -5.1
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 7