9-(5-acetylpyridin-2-yl)-2-cyclopropyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 705878
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: N1(C(=O)CCC2(C1)CCN(c1ncc(C(=O)C)cc1)CC2)C1CC1
• Canonical SMILES: O=C1CCC2(CN1C1CC1)CCN(CC2)c1ccc(cn1)C(=O)C
• InChI: InChI=1S/C19H25N3O2/c1-14(23)15-2-5-17(20-12-15)21-10-8-19(9-11-21)7-6-18(24)22(13-19)16-3-4-16/h2,5,12,16H,3-4,6-11,13H2,1H3
• InChIKey: IFINOAPQNJKDMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(5-acetylpyridin-2-yl)-2-cyclopropyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-(5-acetylpyridin-2-yl)-2-cyclopropyl-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-(5-acetylpyridin-2-yl)-2-cyclopropyl-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 16.076042
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2252504
• LogD (pH = 7.4): 1.3637189
• Log P: 1.3658302
• Molar Refractivity: 93.4193 cm^3
• Polarizability: 35.430935 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 0
• Log P: 1.57
• LOG S: -2.93