2-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-2,7-diazaspiro[4.5]decane

• ChemBase ID: 711083
• Molecular Formular: C16H20ClN5O
• Molecular Mass: 333.8159
• Monoisotopic Mass: 333.13563797
• SMILES: c1(c(c2n(n1)cc(cn2)C)Cl)C(=O)N1CC2(CC1)CNCCC2
• Canonical SMILES: Cc1cnc2n(c1)nc(c2Cl)C(=O)N1CCC2(C1)CCCNC2
• InChI: InChI=1S/C16H20ClN5O/c1-11-7-19-14-12(17)13(20-22(14)8-11)15(23)21-6-4-16(10-21)3-2-5-18-9-16/h7-8,18H,2-6,9-10H2,1H3
• InChIKey: FNCVOCHEFSRQCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-2,7-diazaspiro[4.5]decane
• IUPAC Traditional name: 2-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-2,7-diazaspiro[4.5]decane
• Synonyms: 2-[(3-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)carbonyl]-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6053482
• LogD (pH = 7.4): -0.9905488
• Log P: 1.6190158
• Molar Refractivity: 99.6063 cm^3
• Polarizability: 33.77092 Å^3
• Polar Surface Area: 62.53 Å^2
• Rotatable Bonds: 1

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.27
• LOG S: -3.17
• Polar Surface Area: 62.53 Å^2
• Rotatable Bonds: 1