8-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase ID: 513867
• Molecular Formular: C17H21N5O3
• Molecular Mass: 343.38034
• Monoisotopic Mass: 343.16443956
• SMILES: c12n(nc(c2)C)c(cc(n1)C(=O)N1CCC2(OC(=O)NC2)CCC1)C
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)C(=O)c1cc(C)n2c(n1)cc(n2)C
• InChI: InChI=1S/C17H21N5O3/c1-11-8-14-19-13(9-12(2)22(14)20-11)15(23)21-6-3-4-17(5-7-21)10-18-16(24)25-17/h8-9H,3-7,10H2,1-2H3,(H,18,24)
• InChIKey: ZIOXZQKARPXVDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC Traditional name: 8-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• Synonyms: 8-[(2,7-dimethylpyrazolo[1,5-a]pyrimidin-5-yl)carbonyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.488019
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.58648
• LogD (pH = 7.4): 0.5866633
• Log P: 0.58666885
• Molar Refractivity: 101.029 cm^3
• Polarizability: 34.017204 Å^3
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.26
• LOG S: -3.24
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 1