9-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

• ChemBase ID: 578789
• Molecular Formular: C17H27N3O2
• Molecular Mass: 305.41518
• Monoisotopic Mass: 305.21032712
• SMILES: c1(c(n(nc1)C)C1CC1)CN1CCC2(CC1)OCCCC2O
• Canonical SMILES: OC1CCCOC21CCN(CC2)Cc1cnn(c1C1CC1)C
• InChI: InChI=1S/C17H27N3O2/c1-19-16(13-4-5-13)14(11-18-19)12-20-8-6-17(7-9-20)15(21)3-2-10-22-17/h11,13,15,21H,2-10,12H2,1H3
• InChIKey: ZZKSOGOCFVJMTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
• IUPAC Traditional name: 9-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
• Synonyms: 9-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.986284
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.079201
• LogD (pH = 7.4): -0.30672404
• Log P: 0.6262506
• Molar Refractivity: 97.7158 cm^3
• Polarizability: 33.410522 Å^3
• Polar Surface Area: 50.52 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: 2.42
• LOG S: -2.49
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 3