3-[7-(3-phenylpropyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]pyridin-1-ium-1-olate

• ChemBase ID: 315698
• Molecular Formular: C23H29N3O2
• Molecular Mass: 379.49526
• Monoisotopic Mass: 379.22597718
• SMILES: N1(C(=O)c2c[n+]([O-])ccc2)CC2(CN(CCCc3ccccc3)CCC2)CC1
• Canonical SMILES: [O-][n+]1cccc(c1)C(=O)N1CCC2(C1)CCCN(C2)CCCc1ccccc1
• InChI: InChI=1S/C23H29N3O2/c27-22(21-10-5-15-26(28)17-21)25-16-12-23(19-25)11-6-14-24(18-23)13-4-9-20-7-2-1-3-8-20/h1-3,5,7-8,10,15,17H,4,6,9,11-14,16,18-19H2
• InChIKey: DTGYUAURJVGJGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[7-(3-phenylpropyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]pyridin-1-ium-1-olate
• IUPAC Traditional name: 3-[7-(3-phenylpropyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]pyridin-1-ium-1-olate
• Synonyms: 2-[(1-oxido-3-pyridinyl)carbonyl]-7-(3-phenylpropyl)-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.5465429
• LogD (pH = 7.4): -0.15897362
• Log P: 1.7988942
• Molar Refractivity: 112.8354 cm^3
• Polarizability: 42.567616 Å^3
• Polar Surface Area: 50.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.98
• LOG S: -4.47
• Polar Surface Area: 50.49 Å^2
• Rotatable Bonds: 5