9-{3-[(dimethylamino)methyl]benzoyl}-1-oxa-9-azaspiro[5.5]undecan-5-ol

• ChemBase ID: 495602
• Molecular Formular: C19H28N2O3
• Molecular Mass: 332.43722
• Monoisotopic Mass: 332.20999277
• SMILES: C(=O)(N1CCC2(CC1)OCCCC2O)c1cc(CN(C)C)ccc1
• Canonical SMILES: CN(Cc1cccc(c1)C(=O)N1CCC2(CC1)OCCCC2O)C
• InChI: InChI=1S/C19H28N2O3/c1-20(2)14-15-5-3-6-16(13-15)18(23)21-10-8-19(9-11-21)17(22)7-4-12-24-19/h3,5-6,13,17,22H,4,7-12,14H2,1-2H3
• InChIKey: ZVOSFZCWKIJLGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-{3-[(dimethylamino)methyl]benzoyl}-1-oxa-9-azaspiro[5.5]undecan-5-ol
• IUPAC Traditional name: 9-{3-[(dimethylamino)methyl]benzoyl}-1-oxa-9-azaspiro[5.5]undecan-5-ol
• Synonyms: 9-{3-[(dimethylamino)methyl]benzoyl}-1-oxa-9-azaspiro[5.5]undecan-5-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.986242
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8324237
• LogD (pH = 7.4): -0.05998353
• Log P: 0.87305236
• Molar Refractivity: 95.3411 cm^3
• Polarizability: 36.63546 Å^3
• Polar Surface Area: 53.01 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: 0.37
• LOG S: -1.94
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 3