2-(propan-2-yl)-9-(pyridin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 585518
• Molecular Formular: C17H25N3O
• Molecular Mass: 287.3999
• Monoisotopic Mass: 287.19976244
• SMILES: N1(C(=O)CCC2(C1)CCN(c1ccncc1)CC2)C(C)C
• Canonical SMILES: CC(N1CC2(CCN(CC2)c2ccncc2)CCC1=O)C
• InChI: InChI=1S/C17H25N3O/c1-14(2)20-13-17(6-3-16(20)21)7-11-19(12-8-17)15-4-9-18-10-5-15/h4-5,9-10,14H,3,6-8,11-13H2,1-2H3
• InChIKey: BGMICHOTKQTQDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propan-2-yl)-9-(pyridin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-isopropyl-9-(pyridin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-isopropyl-9-pyridin-4-yl-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5384924
• LogD (pH = 7.4): 0.6807037
• Log P: 1.5215436
• Molar Refractivity: 84.6592 cm^3
• Polarizability: 32.4132 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 1.94
• LOG S: -2.95
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 2