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

• ChemBase ID: 575221
• Molecular Formular: C24H31N3O
• Molecular Mass: 377.52244
• Monoisotopic Mass: 377.24671263
• SMILES: N1(C(=O)c2ccncc2)CC2(CN(Cc3ccc(cc3)C(C)C)CCC2)CC1
• Canonical SMILES: O=C(c1ccncc1)N1CCC2(C1)CCCN(C2)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C24H31N3O/c1-19(2)21-6-4-20(5-7-21)16-26-14-3-10-24(17-26)11-15-27(18-24)23(28)22-8-12-25-13-9-22/h4-9,12-13,19H,3,10-11,14-18H2,1-2H3
• InChIKey: JBULZYVHZVMSMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{[4-(propan-2-yl)phenyl]methyl}-2-(pyridine-4-carbonyl)-2,7-diazaspiro[4.5]decane
• IUPAC Traditional name: 7-[(4-isopropylphenyl)methyl]-2-(pyridine-4-carbonyl)-2,7-diazaspiro[4.5]decane
• Synonyms: 2-isonicotinoyl-7-(4-isopropylbenzyl)-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.43561897
• LogD (pH = 7.4): 2.085958
• Log P: 3.5708303
• Molar Refractivity: 114.3579 cm^3
• Polarizability: 43.961147 Å^3
• Polar Surface Area: 36.44 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: 3.85
• LOG S: -4.69
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3