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

• ChemBase ID: 422222
• Molecular Formular: C23H24ClN3O3
• Molecular Mass: 425.90796
• Monoisotopic Mass: 425.15061932
• SMILES: C12(C(C1)C(=O)Nc1cc(c(cc1)OC)Cl)CCN(C(=O)/C=C/c1cnccc1)CC2
• Canonical SMILES: COc1ccc(cc1Cl)NC(=O)C1CC21CCN(CC2)C(=O)/C=C/c1cccnc1
• InChI: InChI=1S/C23H24ClN3O3/c1-30-20-6-5-17(13-19(20)24)26-22(29)18-14-23(18)8-11-27(12-9-23)21(28)7-4-16-3-2-10-25-15-16/h2-7,10,13,15,18H,8-9,11-12,14H2,1H3,(H,26,29)/b7-4+
• InChIKey: ITCCSCHYUPYEEP-QPJJXVBHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.224972
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5598562
• LogD (pH = 7.4): 2.6348805
• Log P: 2.6359496
• Molar Refractivity: 117.6673 cm^3
• Polarizability: 44.479546 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.29
• LOG S: -5.97
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 4