4-(7-{[4-(propan-2-yl)phenyl]methyl}-2,7-diazaspiro[4.5]decane-2-carbonyl)pyridin-1-ium-1-olate

• ChemBase ID: 838884
• Molecular Formular: C24H31N3O2
• Molecular Mass: 393.52184
• Monoisotopic Mass: 393.24162725
• SMILES: N1(C(=O)c2cc[n+]([O-])cc2)CC2(CN(Cc3ccc(cc3)C(C)C)CCC2)CC1
• Canonical SMILES: [O-][n+]1ccc(cc1)C(=O)N1CCC2(C1)CCCN(C2)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C24H31N3O2/c1-19(2)21-6-4-20(5-7-21)16-25-12-3-10-24(17-25)11-15-26(18-24)23(28)22-8-13-27(29)14-9-22/h4-9,13-14,19H,3,10-12,15-18H2,1-2H3
• InChIKey: CTRTVIRFXDFMOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(7-{[4-(propan-2-yl)phenyl]methyl}-2,7-diazaspiro[4.5]decane-2-carbonyl)pyridin-1-ium-1-olate
• IUPAC Traditional name: 4-{7-[(4-isopropylphenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carbonyl}pyridin-1-ium-1-olate
• Synonyms: 7-(4-isopropylbenzyl)-2-(1-oxidoisonicotinoyl)-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.83908135
• LogD (pH = 7.4): 0.79652
• Log P: 2.3106735
• Molar Refractivity: 117.6702 cm^3
• Polarizability: 44.404068 Å^3
• Polar Surface Area: 50.49 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: 2.85
• LOG S: -4.78
• Polar Surface Area: 50.49 Å^2
• Rotatable Bonds: 3