2-(2-chlorophenyl)-2-hydroxy-1-{7-methyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}ethan-1-one

• ChemBase ID: 660833
• Molecular Formular: C18H26ClN3O2
• Molecular Mass: 351.87094
• Monoisotopic Mass: 351.17135477
• SMILES: C(=O)(N1CC2(N(CCC1)C)CCNCC2)C(c1c(Cl)cccc1)O
• Canonical SMILES: O=C(C(c1ccccc1Cl)O)N1CCCN(C2(C1)CCNCC2)C
• InChI: InChI=1S/C18H26ClN3O2/c1-21-11-4-12-22(13-18(21)7-9-20-10-8-18)17(24)16(23)14-5-2-3-6-15(14)19/h2-3,5-6,16,20,23H,4,7-13H2,1H3
• InChIKey: VNVKNLDJQHFJSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chlorophenyl)-2-hydroxy-1-{7-methyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}ethan-1-one
• IUPAC Traditional name: 2-(2-chlorophenyl)-2-hydroxy-1-{7-methyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}ethanone
• Synonyms: 1-(2-chlorophenyl)-2-(7-methyl-3,7,11-triazaspiro[5.6]dodec-11-yl)-2-oxoethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.247785
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.126399
• LogD (pH = 7.4): -1.9979101
• Log P: 0.61489606
• Molar Refractivity: 96.0857 cm^3
• Polarizability: 37.719913 Å^3
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.25
• LOG S: -3.69
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 2