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

• ChemBase ID: 474241
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)Cc1cnccc1)CCC2)Cc1ccncc1
• Canonical SMILES: O=C(N1CCCC2(C1)CCC(=O)N(C2)Cc1ccncc1)Cc1cccnc1
• InChI: InChI=1S/C22H26N4O2/c27-20-4-8-22(17-26(20)15-18-5-10-23-11-6-18)7-2-12-25(16-22)21(28)13-19-3-1-9-24-14-19/h1,3,5-6,9-11,14H,2,4,7-8,12-13,15-17H2
• InChIKey: KBDTXRZYSCRYBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.3903447
• LogD (pH = 7.4): 0.5782162
• Log P: 0.5809827
• Molar Refractivity: 106.2881 cm^3
• Polarizability: 41.17828 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.43
• LOG S: -1.03
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4