(1R,3S)-7-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-3-ethoxy-7-azaspiro[3.5]nonan-1-ol

• ChemBase ID: 454499
• Molecular Formular: C19H26N4O3
• Molecular Mass: 358.43474
• Monoisotopic Mass: 358.20049071
• SMILES: c12n(nc(c1)C(=O)N1CCC3([C@@H](C[C@@H]3OCC)O)CC1)c(cc(n2)C)C
• Canonical SMILES: CCO[C@H]1C[C@H](C21CCN(CC2)C(=O)c1nn2c(c1)nc(cc2C)C)O
• InChI: InChI=1S/C19H26N4O3/c1-4-26-16-11-15(24)19(16)5-7-22(8-6-19)18(25)14-10-17-20-12(2)9-13(3)23(17)21-14/h9-10,15-16,24H,4-8,11H2,1-3H3/t15-,16+/m1/s1
• InChIKey: ASWISHOOTKOFGI-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-7-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-3-ethoxy-7-azaspiro[3.5]nonan-1-ol
• IUPAC Traditional name: (1R,3S)-7-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-3-ethoxy-7-azaspiro[3.5]nonan-1-ol
• Synonyms: (1R*,3S*)-7-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)carbonyl]-3-ethoxy-7-azaspiro[3.5]nonan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.681759
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.551536
• LogD (pH = 7.4): 0.5515402
• Log P: 0.5515403
• Molar Refractivity: 108.4663 cm^3
• Polarizability: 37.068806 Å^3
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.25
• LOG S: -2.91
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 3