7-(2-hydroxyethyl)-2-[(3-methylquinoxalin-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 635323
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: C12(C(=O)N(CCC2)CCO)CN(Cc2nc3c(nc2C)cccc3)CC1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)Cc1nc2ccccc2nc1C
• InChI: InChI=1S/C20H26N4O2/c1-15-18(22-17-6-3-2-5-16(17)21-15)13-23-10-8-20(14-23)7-4-9-24(11-12-25)19(20)26/h2-3,5-6,25H,4,7-14H2,1H3
• InChIKey: NOHNNJVPYFZGFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(2-hydroxyethyl)-2-[(3-methylquinoxalin-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 7-(2-hydroxyethyl)-2-[(3-methylquinoxalin-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 7-(2-hydroxyethyl)-2-[(3-methylquinoxalin-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.574232
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.2082493
• LogD (pH = 7.4): -0.46833262
• Log P: 0.71512425
• Molar Refractivity: 98.9676 cm^3
• Polarizability: 39.970837 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.79
• LOG S: -2.46
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 4