2-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-7-(propan-2-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 657447
• Molecular Formular: C19H29N5O2
• Molecular Mass: 359.46586
• Monoisotopic Mass: 359.23212519
• SMILES: c1(c2c([nH]n1)CCN(C2)C)C(=O)N1CC2(C(=O)N(C(C)C)CCC2)CC1
• Canonical SMILES: CN1CCc2c(C1)c(n[nH]2)C(=O)N1CCC2(C1)CCCN(C2=O)C(C)C
• InChI: InChI=1S/C19H29N5O2/c1-13(2)24-8-4-6-19(18(24)26)7-10-23(12-19)17(25)16-14-11-22(3)9-5-15(14)20-21-16/h13H,4-12H2,1-3H3,(H,20,21)
• InChIKey: XJDVVAPZTSHUHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-7-(propan-2-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 7-isopropyl-2-{5-methyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 7-isopropyl-2-[(5-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.902372
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2161037
• LogD (pH = 7.4): 0.19164866
• Log P: 0.35914952
• Molar Refractivity: 101.8657 cm^3
• Polarizability: 38.09253 Å^3
• Polar Surface Area: 72.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.87
• LOG S: -2.39
• Polar Surface Area: 72.54 Å^2
• Rotatable Bonds: 2