8-(6-methylpyridazin-3-yl)-2-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 521026
• Molecular Formular: C21H27N5O
• Molecular Mass: 365.47198
• Monoisotopic Mass: 365.22156051
• SMILES: N1(C(=O)CCC2(C1)CN(c1nnc(cc1)C)CCC2)CCc1ncccc1
• Canonical SMILES: O=C1CCC2(CN1CCc1ccccn1)CCCN(C2)c1ccc(nn1)C
• InChI: InChI=1S/C21H27N5O/c1-17-6-7-19(24-23-17)25-13-4-10-21(15-25)11-8-20(27)26(16-21)14-9-18-5-2-3-12-22-18/h2-3,5-7,12H,4,8-11,13-16H2,1H3
• InChIKey: WUIDPLPVKNTDDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(6-methylpyridazin-3-yl)-2-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-(6-methylpyridazin-3-yl)-2-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-(6-methyl-3-pyridazinyl)-2-[2-(2-pyridinyl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.3979918
• LogD (pH = 7.4): 1.4743892
• Log P: 1.475411
• Molar Refractivity: 106.739 cm^3
• Polarizability: 40.1503 Å^3
• Polar Surface Area: 62.22 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: 1.26
• LOG S: -1.64
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 4