2,4-dichloro-3-({7,11-dimethyl-3,7,11-triazaspiro[5.6]dodecan-3-yl}methyl)phenol

• ChemBase ID: 532350
• Molecular Formular: C18H27Cl2N3O
• Molecular Mass: 372.33248
• Monoisotopic Mass: 371.15311786
• SMILES: c1(c(c(ccc1Cl)O)Cl)CN1CCC2(N(CCCN(C2)C)C)CC1
• Canonical SMILES: CN1CCCN(C2(C1)CCN(CC2)Cc1c(Cl)ccc(c1Cl)O)C
• InChI: InChI=1S/C18H27Cl2N3O/c1-21-8-3-9-22(2)18(13-21)6-10-23(11-7-18)12-14-15(19)4-5-16(24)17(14)20/h4-5,24H,3,6-13H2,1-2H3
• InChIKey: MACPVKPZFUOAHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-3-({7,11-dimethyl-3,7,11-triazaspiro[5.6]dodecan-3-yl}methyl)phenol
• IUPAC Traditional name: 2,4-dichloro-3-({7,11-dimethyl-3,7,11-triazaspiro[5.6]dodecan-3-yl}methyl)phenol
• Synonyms: 2,4-dichloro-3-[(7,11-dimethyl-3,7,11-triazaspiro[5.6]dodec-3-yl)methyl]phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.7862797
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1703234
• LogD (pH = 7.4): 0.76635075
• Log P: 1.2816343
• Molar Refractivity: 102.4474 cm^3
• Polarizability: 39.907013 Å^3
• Polar Surface Area: 29.95 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: 3.35
• LOG S: -3.19
• Polar Surface Area: 29.95 Å^2
• Rotatable Bonds: 2