8-[3-(2,3-dihydro-1H-isoindol-2-yl)propanoyl]-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 760552
• Molecular Formular: C22H31N3O3
• Molecular Mass: 385.49984
• Monoisotopic Mass: 385.23654187
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)CCN1Cc3c(C1)cccc3)CCC2)CCO
• Canonical SMILES: OCCN1CC2(CCCN(C2)C(=O)CCN2Cc3c(C2)cccc3)CCC1=O
• InChI: InChI=1S/C22H31N3O3/c26-13-12-25-17-22(9-6-20(25)27)8-3-10-24(16-22)21(28)7-11-23-14-18-4-1-2-5-19(18)15-23/h1-2,4-5,26H,3,6-17H2
• InChIKey: QKXAJINUNOJRRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[3-(2,3-dihydro-1H-isoindol-2-yl)propanoyl]-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-[3-(1,3-dihydroisoindol-2-yl)propanoyl]-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-[3-(1,3-dihydro-2H-isoindol-2-yl)propanoyl]-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.574227
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0550203
• LogD (pH = 7.4): -0.29604736
• Log P: 0.37162423
• Molar Refractivity: 108.8553 cm^3
• Polarizability: 42.166046 Å^3
• Polar Surface Area: 64.09 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: 1.11
• LOG S: -2.96
• Polar Surface Area: 64.09 Å^2
• Rotatable Bonds: 5