4-[4-({7,11-dimethyl-3,7,11-triazaspiro[5.6]dodecan-3-yl}methyl)phenyl]-2-methylbutan-2-ol

• ChemBase ID: 469988
• Molecular Formular: C23H39N3O
• Molecular Mass: 373.57526
• Monoisotopic Mass: 373.30931288
• SMILES: C12(N(CCCN(C1)C)C)CCN(CC2)Cc1ccc(CCC(O)(C)C)cc1
• Canonical SMILES: CN1CCCN(C2(C1)CCN(CC2)Cc1ccc(cc1)CCC(O)(C)C)C
• InChI: InChI=1S/C23H39N3O/c1-22(2,27)11-10-20-6-8-21(9-7-20)18-26-16-12-23(13-17-26)19-24(3)14-5-15-25(23)4/h6-9,27H,5,10-19H2,1-4H3
• InChIKey: JQSZYWOHHYPOMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.385125
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.9071367
• LogD (pH = 7.4): -0.80771786
• Log P: 2.4353285
• Molar Refractivity: 116.0858 cm^3
• Polarizability: 45.338345 Å^3
• Polar Surface Area: 29.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.93
• LOG S: -3.42
• Polar Surface Area: 29.95 Å^2
• Rotatable Bonds: 5