8-(3,4-dihydro-2H-1-benzopyran-2-carbonyl)-2-methyl-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 556291
• Molecular Formular: C19H24N2O3
• Molecular Mass: 328.40546
• Monoisotopic Mass: 328.17869264
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)C1Oc3c(CC1)cccc3)CC2)C
• Canonical SMILES: O=C(C1CCc2c(O1)cccc2)N1CCC2(CC1)CC(=O)N(C2)C
• InChI: InChI=1S/C19H24N2O3/c1-20-13-19(12-17(20)22)8-10-21(11-9-19)18(23)16-7-6-14-4-2-3-5-15(14)24-16/h2-5,16H,6-13H2,1H3
• InChIKey: ZYWXQKDNVDEAAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(3,4-dihydro-2H-1-benzopyran-2-carbonyl)-2-methyl-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 8-(3,4-dihydro-2H-1-benzopyran-2-carbonyl)-2-methyl-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 8-(3,4-dihydro-2H-chromen-2-ylcarbonyl)-2-methyl-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.620596
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0703554
• LogD (pH = 7.4): 1.0703555
• Log P: 1.0703555
• Molar Refractivity: 90.4384 cm^3
• Polarizability: 35.182026 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.76
• LOG S: -3.1
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 1