2-(oxane-4-carbonyl)-7-{[4-(propan-2-yl)phenyl]methyl}-2,7-diazaspiro[4.5]decane

• ChemBase ID: 316617
• Molecular Formular: C24H36N2O2
• Molecular Mass: 384.55484
• Monoisotopic Mass: 384.2776784
• SMILES: N1(C(=O)C2CCOCC2)CC2(CN(Cc3ccc(cc3)C(C)C)CCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2)Cc1ccc(cc1)C(C)C)C1CCOCC1
• InChI: InChI=1S/C24H36N2O2/c1-19(2)21-6-4-20(5-7-21)16-25-12-3-10-24(17-25)11-13-26(18-24)23(27)22-8-14-28-15-9-22/h4-7,19,22H,3,8-18H2,1-2H3
• InChIKey: PUKNDYFZCMQUMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(oxane-4-carbonyl)-7-{[4-(propan-2-yl)phenyl]methyl}-2,7-diazaspiro[4.5]decane
• IUPAC Traditional name: 7-[(4-isopropylphenyl)methyl]-2-(oxane-4-carbonyl)-2,7-diazaspiro[4.5]decane
• Synonyms: 7-(4-isopropylbenzyl)-2-(tetrahydro-2H-pyran-4-ylcarbonyl)-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.20091142
• LogD (pH = 7.4): 1.8330642
• Log P: 3.3553343
• Molar Refractivity: 114.595 cm^3
• Polarizability: 44.643772 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.85
• LOG S: -3.81
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3