2-{3-methyl-3,9-diazaspiro[5.6]dodecane-9-carbonyl}pyridin-3-ol

• ChemBase ID: 697528
• Molecular Formular: C17H25N3O2
• Molecular Mass: 303.3993
• Monoisotopic Mass: 303.19467706
• SMILES: C(=O)(c1ncccc1O)N1CCC2(CCN(CC2)C)CCC1
• Canonical SMILES: CN1CCC2(CC1)CCCN(CC2)C(=O)c1ncccc1O
• InChI: InChI=1S/C17H25N3O2/c1-19-11-6-17(7-12-19)5-3-10-20(13-8-17)16(22)15-14(21)4-2-9-18-15/h2,4,9,21H,3,5-8,10-13H2,1H3
• InChIKey: WTRHUWPWNBXIPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.5219526
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8704847
• LogD (pH = 7.4): 0.69947535
• Log P: 1.0176603
• Molar Refractivity: 86.6734 cm^3
• Polarizability: 33.203854 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.79
• LOG S: -2.94
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 1