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

• ChemBase ID: 553568
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: n1(nnc(c1)c1ccc(cc1)OC)[C@H]1[C@@H](C2(c3c1cccc3)CCNCC2)O
• Canonical SMILES: COc1ccc(cc1)c1nnn(c1)[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2
• InChI: InChI=1S/C22H24N4O2/c1-28-16-8-6-15(7-9-16)19-14-26(25-24-19)20-17-4-2-3-5-18(17)22(21(20)27)10-12-23-13-11-22/h2-9,14,20-21,23,27H,10-13H2,1H3/t20-,21+/m1/s1
• InChIKey: IUJHFKIDHGYASW-RTWAWAEBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.7661705
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.50523996
• LogD (pH = 7.4): 0.42789233
• Log P: 2.6924577
• Molar Refractivity: 118.2006 cm^3
• Polarizability: 42.745274 Å^3
• Polar Surface Area: 72.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.29
• LOG S: -2.89
• Polar Surface Area: 72.2 Å^2
• Rotatable Bonds: 3