2-{2,7-diazaspiro[4.5]decane-7-carbonyl}-4-(1H-pyrrol-1-yl)phenol

• ChemBase ID: 616816
• Molecular Formular: C19H23N3O2
• Molecular Mass: 325.40482
• Monoisotopic Mass: 325.17902699
• SMILES: c1(C(=O)N2CC3(CNCC3)CCC2)cc(n2cccc2)ccc1O
• Canonical SMILES: Oc1ccc(cc1C(=O)N1CCCC2(C1)CNCC2)n1cccc1
• InChI: InChI=1S/C19H23N3O2/c23-17-5-4-15(21-9-1-2-10-21)12-16(17)18(24)22-11-3-6-19(14-22)7-8-20-13-19/h1-2,4-5,9-10,12,20,23H,3,6-8,11,13-14H2
• InChIKey: SRGMYCPFGBWJEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2,7-diazaspiro[4.5]decane-7-carbonyl}-4-(1H-pyrrol-1-yl)phenol
• IUPAC Traditional name: 2-{2,7-diazaspiro[4.5]decane-7-carbonyl}-4-(pyrrol-1-yl)phenol
• Synonyms: 2-(2,7-diazaspiro[4.5]dec-7-ylcarbonyl)-4-(1H-pyrrol-1-yl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.25
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.48694023
• LogD (pH = 7.4): -0.01545535
• Log P: 1.5699131
• Molar Refractivity: 104.15 cm^3
• Polarizability: 36.54636 Å^3
• Polar Surface Area: 57.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.66
• LOG S: -2.41
• Polar Surface Area: 57.5 Å^2
• Rotatable Bonds: 2