8-(pyridazine-3-carbonyl)-2-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 699196
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: N1(C(=O)c2nnccc2)CC2(CN(C(=O)CC2)CCc2ncccc2)CCC1
• Canonical SMILES: O=C(N1CCCC2(C1)CCC(=O)N(C2)CCc1ccccn1)c1cccnn1
• InChI: InChI=1S/C21H25N5O2/c27-19-7-10-21(15-25(19)14-8-17-5-1-2-11-22-17)9-4-13-26(16-21)20(28)18-6-3-12-23-24-18/h1-3,5-6,11-12H,4,7-10,13-16H2
• InChIKey: ADSLVFUHZRDTND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(pyridazine-3-carbonyl)-2-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-(pyridazine-3-carbonyl)-2-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-(pyridazin-3-ylcarbonyl)-2-(2-pyridin-2-ylethyl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.2814077
• LogD (pH = 7.4): 0.32479784
• Log P: 0.32538232
• Molar Refractivity: 105.9052 cm^3
• Polarizability: 40.103016 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.58
• LOG S: -1.48
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 4