2-(3-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-3-oxopropyl)-2,3-dihydro-1H-isoindol-1-one

• ChemBase ID: 460132
• Molecular Formular: C20H26N2O4
• Molecular Mass: 358.43144
• Monoisotopic Mass: 358.18925732
• SMILES: C1(=O)N(Cc2c1cccc2)CCC(=O)N1CCC2(CC1)OCCCC2O
• Canonical SMILES: O=C(N1CCC2(CC1)OCCCC2O)CCN1Cc2c(C1=O)cccc2
• InChI: InChI=1S/C20H26N2O4/c23-17-6-3-13-26-20(17)8-11-21(12-9-20)18(24)7-10-22-14-15-4-1-2-5-16(15)19(22)25/h1-2,4-5,17,23H,3,6-14H2
• InChIKey: HLXPUNKFZLQYDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-3-oxopropyl)-2,3-dihydro-1H-isoindol-1-one
• IUPAC Traditional name: 2-(3-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-3-oxopropyl)-3H-isoindol-1-one
• Synonyms: 2-[3-(5-hydroxy-1-oxa-9-azaspiro[5.5]undec-9-yl)-3-oxopropyl]-1-isoindolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.965508
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.038288277
• LogD (pH = 7.4): 0.03828832
• Log P: 0.03828844
• Molar Refractivity: 97.7526 cm^3
• Polarizability: 37.46043 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.24
• LOG S: -3.33
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 3