5-chloro-2-{7-methyl-3,7,11-triazaspiro[5.6]dodecane-11-carbonyl}phenol

• ChemBase ID: 828235
• Molecular Formular: C17H24ClN3O2
• Molecular Mass: 337.84436
• Monoisotopic Mass: 337.1557047
• SMILES: C(=O)(c1c(cc(cc1)Cl)O)N1CC2(N(CCC1)C)CCNCC2
• Canonical SMILES: Clc1ccc(c(c1)O)C(=O)N1CCCN(C2(C1)CCNCC2)C
• InChI: InChI=1S/C17H24ClN3O2/c1-20-9-2-10-21(12-17(20)5-7-19-8-6-17)16(23)14-4-3-13(18)11-15(14)22/h3-4,11,19,22H,2,5-10,12H2,1H3
• InChIKey: JSMQTNQVCRWCFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-{7-methyl-3,7,11-triazaspiro[5.6]dodecane-11-carbonyl}phenol
• IUPAC Traditional name: 5-chloro-2-{7-methyl-3,7,11-triazaspiro[5.6]dodecane-11-carbonyl}phenol
• Synonyms: 5-chloro-2-[(7-methyl-3,7,11-triazaspiro[5.6]dodec-11-yl)carbonyl]phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.587332
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.596717
• LogD (pH = 7.4): 0.16913757
• Log P: 0.5780378
• Molar Refractivity: 92.677 cm^3
• Polarizability: 35.66195 Å^3
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.37
• LOG S: -3.11
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 1