2-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane-11-carbonyl}-4-(1H-pyrrol-1-yl)phenol

• ChemBase ID: 511057
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: c1(C(=O)N2CC3(N(CCC2)C)CCN(CC3)C)cc(n2cccc2)ccc1O
• Canonical SMILES: CN1CCC2(CC1)CN(CCCN2C)C(=O)c1cc(ccc1O)n1cccc1
• InChI: InChI=1S/C22H30N4O2/c1-23-14-8-22(9-15-23)17-26(13-5-10-24(22)2)21(28)19-16-18(6-7-20(19)27)25-11-3-4-12-25/h3-4,6-7,11-12,16,27H,5,8-10,13-15,17H2,1-2H3
• InChIKey: RGFWZHLBEXPEAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane-11-carbonyl}-4-(1H-pyrrol-1-yl)phenol
• IUPAC Traditional name: 2-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane-11-carbonyl}-4-(pyrrol-1-yl)phenol
• Synonyms: 2-[(3,7-dimethyl-3,7,11-triazaspiro[5.6]dodec-11-yl)carbonyl]-4-(1H-pyrrol-1-yl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.526281
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0850542
• LogD (pH = 7.4): 0.5752986
• Log P: 1.8529387
• Molar Refractivity: 122.9193 cm^3
• Polarizability: 43.60225 Å^3
• Polar Surface Area: 51.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.54
• LOG S: -3.58
• Polar Surface Area: 51.95 Å^2
• Rotatable Bonds: 2