(2R,3R)-3-amino-1'-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase ID: 469669
• Molecular Formular: C21H23N5O2
• Molecular Mass: 377.43962
• Monoisotopic Mass: 377.185175
• SMILES: c1(c2n(nc1)cc(cn2)C)C(=O)N1CCC2(c3c([C@H]([C@@H]2O)N)cccc3)CC1
• Canonical SMILES: Cc1cnc2n(c1)ncc2C(=O)N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N
• InChI: InChI=1S/C21H23N5O2/c1-13-10-23-19-15(11-24-26(19)12-13)20(28)25-8-6-21(7-9-25)16-5-3-2-4-14(16)17(22)18(21)27/h2-5,10-12,17-18,27H,6-9,22H2,1H3/t17-,18+/m1/s1
• InChIKey: DSEINVANMWOANL-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-3-amino-1'-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC Traditional name: (2R,3R)-3-amino-1'-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• Synonyms: (2R*,3R*)-3-amino-1'-[(6-methylpyrazolo[1,5-a]pyrimidin-3-yl)carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.9285965
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.1028984
• LogD (pH = 7.4): -0.87122846
• Log P: 0.82862926
• Molar Refractivity: 116.5668 cm^3
• Polarizability: 40.16676 Å^3
• Polar Surface Area: 96.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.12
• LOG S: -2.31
• Polar Surface Area: 96.75 Å^2
• Rotatable Bonds: 1