8-(6-methylpyridazin-3-yl)-1-{[5-(oxolan-2-yl)thiophen-2-yl]methyl}-1,8-diazaspiro[4.5]decane

• ChemBase ID: 508511
• Molecular Formular: C22H30N4OS
• Molecular Mass: 398.5648
• Monoisotopic Mass: 398.2140326
• SMILES: s1c(ccc1CN1C2(CCN(c3nnc(cc3)C)CC2)CCC1)C1OCCC1
• Canonical SMILES: Cc1ccc(nn1)N1CCC2(CC1)CCCN2Cc1ccc(s1)C1CCCO1
• InChI: InChI=1S/C22H30N4OS/c1-17-5-8-21(24-23-17)25-13-10-22(11-14-25)9-3-12-26(22)16-18-6-7-20(28-18)19-4-2-15-27-19/h5-8,19H,2-4,9-16H2,1H3
• InChIKey: LQQFKZBPZLMXEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(6-methylpyridazin-3-yl)-1-{[5-(oxolan-2-yl)thiophen-2-yl]methyl}-1,8-diazaspiro[4.5]decane
• IUPAC Traditional name: 8-(6-methylpyridazin-3-yl)-1-{[5-(oxolan-2-yl)thiophen-2-yl]methyl}-1,8-diazaspiro[4.5]decane
• Synonyms: 8-(6-methyl-3-pyridazinyl)-1-{[5-(tetrahydro-2-furanyl)-2-thienyl]methyl}-1,8-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.2571661
• LogD (pH = 7.4): 1.2197887
• Log P: 3.0771825
• Molar Refractivity: 116.0446 cm^3
• Polarizability: 43.663425 Å^3
• Polar Surface Area: 41.49 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: 2.3
• LOG S: -3.06
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 4