2-methyl-4-(4-{9-methyl-3,9-diazaspiro[5.6]dodecane-3-carbonyl}phenyl)butan-2-ol

• ChemBase ID: 841524
• Molecular Formular: C23H36N2O2
• Molecular Mass: 372.54414
• Monoisotopic Mass: 372.2776784
• SMILES: C(=O)(N1CCC2(CC1)CCN(CCC2)C)c1ccc(cc1)CCC(O)(C)C
• Canonical SMILES: CN1CCCC2(CC1)CCN(CC2)C(=O)c1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C23H36N2O2/c1-22(2,27)11-9-19-5-7-20(8-6-19)21(26)25-17-13-23(14-18-25)10-4-15-24(3)16-12-23/h5-8,27H,4,9-18H2,1-3H3
• InChIKey: MGCBTUBOPIXHDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-(4-{9-methyl-3,9-diazaspiro[5.6]dodecane-3-carbonyl}phenyl)butan-2-ol
• IUPAC Traditional name: 2-methyl-4-(4-{9-methyl-3,9-diazaspiro[5.6]dodecane-3-carbonyl}phenyl)butan-2-ol
• Synonyms: 2-methyl-4-{4-[(9-methyl-3,9-diazaspiro[5.6]dodec-3-yl)carbonyl]phenyl}-2-butanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.385126
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.41125593
• LogD (pH = 7.4): 0.39176938
• Log P: 3.0593748
• Molar Refractivity: 112.4503 cm^3
• Polarizability: 43.240837 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.38
• LOG S: -3.95
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4