2-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-8-methyl-2,8-diazaspiro[4.5]decane

• ChemBase ID: 794674
• Molecular Formular: C17H22ClN5O
• Molecular Mass: 347.84248
• Monoisotopic Mass: 347.15128803
• SMILES: c1(c(c2n(n1)cc(cn2)C)Cl)C(=O)N1CC2(CC1)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CCN(C2)C(=O)c1nn2c(c1Cl)ncc(c2)C
• InChI: InChI=1S/C17H22ClN5O/c1-12-9-19-15-13(18)14(20-23(15)10-12)16(24)22-8-5-17(11-22)3-6-21(2)7-4-17/h9-10H,3-8,11H2,1-2H3
• InChIKey: PCIAQWUXXXESBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-8-methyl-2,8-diazaspiro[4.5]decane
• IUPAC Traditional name: 2-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-8-methyl-2,8-diazaspiro[4.5]decane
• Synonyms: 2-[(3-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)carbonyl]-8-methyl-2,8-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.4330496
• LogD (pH = 7.4): 0.07064416
• Log P: 1.8461562
• Molar Refractivity: 105.055 cm^3
• Polarizability: 35.604168 Å^3
• Polar Surface Area: 53.74 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.5
• LOG S: -3.02
• Polar Surface Area: 53.74 Å^2
• Rotatable Bonds: 1