(2R,3R)-3-amino-1'-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase ID: 733744
• Molecular Formular: C23H26N4O
• Molecular Mass: 374.47874
• Monoisotopic Mass: 374.21066147
• SMILES: C12(c3c([C@H]([C@@H]1O)N)cccc3)CCN(CC2)Cc1ccc(n2nccc2)cc1
• Canonical SMILES: O[C@H]1[C@H](N)c2c(C31CCN(CC3)Cc1ccc(cc1)n1cccn1)cccc2
• InChI: InChI=1S/C23H26N4O/c24-21-19-4-1-2-5-20(19)23(22(21)28)10-14-26(15-11-23)16-17-6-8-18(9-7-17)27-13-3-12-25-27/h1-9,12-13,21-22,28H,10-11,14-16,24H2/t21-,22+/m1/s1
• InChIKey: ZQRWQXQVONHKRE-YADHBBJMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-3-amino-1'-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC Traditional name: (2R,3R)-3-amino-1'-{[4-(pyrazol-1-yl)phenyl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• Synonyms: (2R*,3R*)-3-amino-1'-[4-(1H-pyrazol-1-yl)benzyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.919549
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.759805
• LogD (pH = 7.4): -0.93734396
• Log P: 2.364704
• Molar Refractivity: 111.8426 cm^3
• Polarizability: 43.89515 Å^3
• Polar Surface Area: 67.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.65
• LOG S: -2.33
• Polar Surface Area: 67.31 Å^2
• Rotatable Bonds: 3