2-{1,8-dioxa-4,11-diazaspiro[5.6]dodecane-4-carbonyl}-4-(1H-pyrrol-1-yl)phenol

• ChemBase ID: 859143
• Molecular Formular: C19H23N3O4
• Molecular Mass: 357.40362
• Monoisotopic Mass: 357.16885623
• SMILES: c1(C(=O)N2CC3(OCC2)CNCCOC3)cc(n2cccc2)ccc1O
• Canonical SMILES: Oc1ccc(cc1C(=O)N1CCOC2(C1)CNCCOC2)n1cccc1
• InChI: InChI=1S/C19H23N3O4/c23-17-4-3-15(21-6-1-2-7-21)11-16(17)18(24)22-8-10-26-19(13-22)12-20-5-9-25-14-19/h1-4,6-7,11,20,23H,5,8-10,12-14H2
• InChIKey: BJRUZZYWUKUOEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1,8-dioxa-4,11-diazaspiro[5.6]dodecane-4-carbonyl}-4-(1H-pyrrol-1-yl)phenol
• IUPAC Traditional name: 2-{1,8-dioxa-4,11-diazaspiro[5.6]dodecane-4-carbonyl}-4-(pyrrol-1-yl)phenol
• Synonyms: 2-(1,8-dioxa-4,11-diazaspiro[5.6]dodec-4-ylcarbonyl)-4-(1H-pyrrol-1-yl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.422166
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2579957
• LogD (pH = 7.4): 0.23535113
• Log P: 1.3172681
• Molar Refractivity: 107.0963 cm^3
• Polarizability: 37.94022 Å^3
• Polar Surface Area: 75.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.49
• LOG S: -1.64
• Polar Surface Area: 75.96 Å^2
• Rotatable Bonds: 2