2-(pyridin-4-ylmethyl)-8-(quinoxalin-2-yl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 423545
• Molecular Formular: C23H25N5O
• Molecular Mass: 387.4775
• Monoisotopic Mass: 387.20591045
• SMILES: N1(C(=O)CCC2(C1)CN(c1nc3c(nc1)cccc3)CCC2)Cc1ccncc1
• Canonical SMILES: O=C1CCC2(CN1Cc1ccncc1)CCCN(C2)c1cnc2c(n1)cccc2
• InChI: InChI=1S/C23H25N5O/c29-22-6-10-23(17-28(22)15-18-7-11-24-12-8-18)9-3-13-27(16-23)21-14-25-19-4-1-2-5-20(19)26-21/h1-2,4-5,7-8,11-12,14H,3,6,9-10,13,15-17H2
• InChIKey: ZUBRYNJSRKJIAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-4-ylmethyl)-8-(quinoxalin-2-yl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-(pyridin-4-ylmethyl)-8-(quinoxalin-2-yl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(pyridin-4-ylmethyl)-8-quinoxalin-2-yl-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.438346
• LogD (pH = 7.4): 2.5472004
• Log P: 2.5488312
• Molar Refractivity: 111.6563 cm^3
• Polarizability: 44.058537 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.22
• LOG S: -1.77
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3