7-{1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridine-4-carbonyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase ID: 631951
• Molecular Formular: C17H21N5O3
• Molecular Mass: 343.38034
• Monoisotopic Mass: 343.16443956
• SMILES: c12c(c(C(=O)N3CC4(OC(=O)NC4)CCC3)cc(n2)C)c(nn1C)C
• Canonical SMILES: O=C1NCC2(O1)CCCN(C2)C(=O)c1cc(C)nc2c1c(C)nn2C
• InChI: InChI=1S/C17H21N5O3/c1-10-7-12(13-11(2)20-21(3)14(13)19-10)15(23)22-6-4-5-17(9-22)8-18-16(24)25-17/h7H,4-6,8-9H2,1-3H3,(H,18,24)
• InChIKey: NCDJAVMTOKXDON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridine-4-carbonyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 7-{1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• Synonyms: 7-[(1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridin-4-yl)carbonyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.707858
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.010659331
• LogD (pH = 7.4): -0.010535118
• Log P: -0.010531617
• Molar Refractivity: 101.2886 cm^3
• Polarizability: 34.604633 Å^3
• Polar Surface Area: 89.35 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: 0.07
• LOG S: -3.07
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 1