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

• ChemBase ID: 447160
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: n1(nnc(c1)c1cc(OC)ccc1)[C@H]1[C@@H](C2(c3c1cccc3)CCNCC2)O
• Canonical SMILES: COc1cccc(c1)c1nnn(c1)[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2
• InChI: InChI=1S/C22H24N4O2/c1-28-16-6-4-5-15(13-16)19-14-26(25-24-19)20-17-7-2-3-8-18(17)22(21(20)27)9-11-23-12-10-22/h2-8,13-14,20-21,23,27H,9-12H2,1H3/t20-,21+/m1/s1
• InChIKey: KRLSHDOFAIHQFA-RTWAWAEBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.765937
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.5052394
• LogD (pH = 7.4): 0.4278969
• Log P: 2.6924577
• Molar Refractivity: 118.2006 cm^3
• Polarizability: 42.748363 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: 2.24
• LOG S: -2.85
• Polar Surface Area: 72.2 Å^2
• Rotatable Bonds: 3