2-[2-(2,3-dihydro-1H-isoindol-2-yl)-2-oxoethyl]-8-methyl-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 572508
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: N1(C(=O)CN2C(=O)CC3(C2)CCN(CC3)C)Cc2c(C1)cccc2
• Canonical SMILES: CN1CCC2(CC1)CC(=O)N(C2)CC(=O)N1Cc2c(C1)cccc2
• InChI: InChI=1S/C19H25N3O2/c1-20-8-6-19(7-9-20)10-17(23)22(14-19)13-18(24)21-11-15-4-2-3-5-16(15)12-21/h2-5H,6-14H2,1H3
• InChIKey: YSYRFRXQSOGDPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2,3-dihydro-1H-isoindol-2-yl)-2-oxoethyl]-8-methyl-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 2-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-8-methyl-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 2-[2-(1,3-dihydro-2H-isoindol-2-yl)-2-oxoethyl]-8-methyl-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.383472
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.9261343
• LogD (pH = 7.4): -1.2909906
• Log P: 0.22423738
• Molar Refractivity: 93.4166 cm^3
• Polarizability: 36.018097 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.44
• LOG S: -2.82
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 2