4-chloro-2-[(1E)-2-({3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}methyl)prop-1-en-1-yl]phenol

• ChemBase ID: 781918
• Molecular Formular: C21H32ClN3O
• Molecular Mass: 377.95128
• Monoisotopic Mass: 377.22339034
• SMILES: C12(N(CCCN(C1)C/C(=C/c1c(ccc(c1)Cl)O)/C)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCCN2C)C/C(=C/c1cc(Cl)ccc1O)/C
• InChI: InChI=1S/C21H32ClN3O/c1-17(13-18-14-19(22)5-6-20(18)26)15-25-10-4-9-24(3)21(16-25)7-11-23(2)12-8-21/h5-6,13-14,26H,4,7-12,15-16H2,1-3H3/b17-13+
• InChIKey: KAARGWKEXPCQGB-GHRIWEEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-[(1E)-2-({3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}methyl)prop-1-en-1-yl]phenol
• IUPAC Traditional name: 4-chloro-2-[(1E)-2-({3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}methyl)prop-1-en-1-yl]phenol
• Synonyms: 4-chloro-2-[(1E)-3-(3,7-dimethyl-3,7,11-triazaspiro[5.6]dodec-11-yl)-2-methylprop-1-en-1-yl]phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.602743
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.8811414
• LogD (pH = 7.4): -1.1872678
• Log P: 1.6043276
• Molar Refractivity: 112.2432 cm^3
• Polarizability: 43.375027 Å^3
• Polar Surface Area: 29.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.85
• LOG S: -4.51
• Polar Surface Area: 29.95 Å^2
• Rotatable Bonds: 3