2-(furan-3-carbonyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decane

• ChemBase ID: 760492
• Molecular Formular: C21H26N2O2
• Molecular Mass: 338.44334
• Monoisotopic Mass: 338.19942808
• SMILES: N1(C(=O)c2cocc2)CC2(CN(Cc3cc(ccc3)C)CCC2)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCCC2(C1)CCN(C2)C(=O)c1cocc1
• InChI: InChI=1S/C21H26N2O2/c1-17-4-2-5-18(12-17)13-22-9-3-7-21(15-22)8-10-23(16-21)20(24)19-6-11-25-14-19/h2,4-6,11-12,14H,3,7-10,13,15-16H2,1H3
• InChIKey: CMVCBJTUTHQXKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-3-carbonyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decane
• IUPAC Traditional name: 2-(furan-3-carbonyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decane
• Synonyms: 2-(3-furoyl)-7-(3-methylbenzyl)-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.01505352
• LogD (pH = 7.4): 1.6251742
• Log P: 3.1971605
• Molar Refractivity: 99.8786 cm^3
• Polarizability: 38.027287 Å^3
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.2
• LOG S: -3.57
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 3