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

• ChemBase ID: 624518
• Molecular Formular: C22H37N3O
• Molecular Mass: 359.54868
• Monoisotopic Mass: 359.29366282
• SMILES: C12(N(CCCN(Cc3cc(C(C)(C)C)ccc3O)C1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCCN2C)Cc1cc(ccc1O)C(C)(C)C
• InChI: InChI=1S/C22H37N3O/c1-21(2,3)19-7-8-20(26)18(15-19)16-25-12-6-11-24(5)22(17-25)9-13-23(4)14-10-22/h7-8,15,26H,6,9-14,16-17H2,1-5H3
• InChIKey: QSHRBFCJLUSECC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.52814
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.9126976
• LogD (pH = 7.4): -1.6428022
• Log P: 1.5144701
• Molar Refractivity: 111.5037 cm^3
• Polarizability: 43.474224 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: 3.57
• LOG S: -3.28
• Polar Surface Area: 29.95 Å^2
• Rotatable Bonds: 3