7-(3-phenylpropyl)-2-(quinoline-3-carbonyl)-2,7-diazaspiro[4.5]decane

• ChemBase ID: 474041
• Molecular Formular: C27H31N3O
• Molecular Mass: 413.55454
• Monoisotopic Mass: 413.24671263
• SMILES: N1(C(=O)c2cc3c(nc2)cccc3)CC2(CN(CCCc3ccccc3)CCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2)CCCc1ccccc1)c1cnc2c(c1)cccc2
• InChI: InChI=1S/C27H31N3O/c31-26(24-18-23-11-4-5-12-25(23)28-19-24)30-17-14-27(21-30)13-7-16-29(20-27)15-6-10-22-8-2-1-3-9-22/h1-5,8-9,11-12,18-19H,6-7,10,13-17,20-21H2
• InChIKey: QLMMVSRTFJWAQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(3-phenylpropyl)-2-(quinoline-3-carbonyl)-2,7-diazaspiro[4.5]decane
• IUPAC Traditional name: 7-(3-phenylpropyl)-2-(quinoline-3-carbonyl)-2,7-diazaspiro[4.5]decane
• Synonyms: 3-{[7-(3-phenylpropyl)-2,7-diazaspiro[4.5]dec-2-yl]carbonyl}quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.076751
• LogD (pH = 7.4): 2.4404159
• Log P: 4.434378
• Molar Refractivity: 125.6013 cm^3
• Polarizability: 49.696293 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.37
• LOG S: -5.47
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 5