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

• ChemBase ID: 537630
• Molecular Formular: C27H33N3O4
• Molecular Mass: 463.56862
• Monoisotopic Mass: 463.24710655
• SMILES: C12(C(C1)C(=O)NCCCc1ccncc1)CCN(C(=O)/C=C/c1cc(c(cc1)OC)OC)CC2
• Canonical SMILES: COc1ccc(cc1OC)/C=C/C(=O)N1CCC2(CC1)CC2C(=O)NCCCc1ccncc1
• InChI: InChI=1S/C27H33N3O4/c1-33-23-7-5-21(18-24(23)34-2)6-8-25(31)30-16-11-27(12-17-30)19-22(27)26(32)29-13-3-4-20-9-14-28-15-10-20/h5-10,14-15,18,22H,3-4,11-13,16-17,19H2,1-2H3,(H,29,32)/b8-6+
• InChIKey: AQXQOXJOXAFDEB-SOFGYWHQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.52653
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.197667
• LogD (pH = 7.4): 2.312625
• Log P: 2.3143682
• Molar Refractivity: 131.7359 cm^3
• Polarizability: 50.63196 Å^3
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.44
• LOG S: -5.66
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 7