6-[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-yl]-N-(pyridin-3-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase ID: 527751
• Molecular Formular: C25H32N4O
• Molecular Mass: 404.54778
• Monoisotopic Mass: 404.25761166
• SMILES: C12(C(C1)C(=O)NCc1cnccc1)CCN(CC2)C/C=C/c1ccc(N(C)C)cc1
• Canonical SMILES: O=C(C1CC21CCN(CC2)C/C=C/c1ccc(cc1)N(C)C)NCc1cccnc1
• InChI: InChI=1S/C25H32N4O/c1-28(2)22-9-7-20(8-10-22)6-4-14-29-15-11-25(12-16-29)17-23(25)24(30)27-19-21-5-3-13-26-18-21/h3-10,13,18,23H,11-12,14-17,19H2,1-2H3,(H,27,30)/b6-4+
• InChIKey: APJFCCUTCLWXIZ-GQCTYLIASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-yl]-N-(pyridin-3-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC Traditional name: 6-[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-yl]-N-(pyridin-3-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide
• Synonyms: 6-{(2E)-3-[4-(dimethylamino)phenyl]-2-propen-1-yl}-N-(3-pyridinylmethyl)-6-azaspiro[2.5]octane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.451502
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.24344106
• LogD (pH = 7.4): 1.629704
• Log P: 2.7525873
• Molar Refractivity: 124.1259 cm^3
• Polarizability: 47.071575 Å^3
• Polar Surface Area: 48.47 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: 2.38
• LOG S: -4.49
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 6