(2R,3R)-3-(4-phenyl-1H-1,2,3-triazol-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase ID: 650079
• Molecular Formular: C21H22N4O
• Molecular Mass: 346.42558
• Monoisotopic Mass: 346.17936134
• SMILES: n1(nnc(c1)c1ccccc1)[C@H]1[C@@H](C2(c3c1cccc3)CCNCC2)O
• Canonical SMILES: O[C@H]1[C@H](n2nnc(c2)c2ccccc2)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C21H22N4O/c26-20-19(25-14-18(23-24-25)15-6-2-1-3-7-15)16-8-4-5-9-17(16)21(20)10-12-22-13-11-21/h1-9,14,19-20,22,26H,10-13H2/t19-,20+/m1/s1
• InChIKey: QWZDHRJFJQLPPN-UXHICEINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-3-(4-phenyl-1H-1,2,3-triazol-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC Traditional name: (2R,3R)-3-(4-phenyl-1,2,3-triazol-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• Synonyms: (2R*,3R*)-3-(4-phenyl-1H-1,2,3-triazol-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.766054
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.34756848
• LogD (pH = 7.4): 0.58556545
• Log P: 2.850129
• Molar Refractivity: 111.7374 cm^3
• Polarizability: 40.249428 Å^3
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.48
• LOG S: -2.84
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 2