(2R,3R)-3-[4-(6-methylpyridin-2-yl)piperazin-1-yl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase ID: 577858
• Molecular Formular: C23H30N4O
• Molecular Mass: 378.5105
• Monoisotopic Mass: 378.2419616
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N1CCN(c3nc(ccc3)C)CC1)O)CCNCC2
• Canonical SMILES: Cc1cccc(n1)N1CCN(CC1)[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2
• InChI: InChI=1S/C23H30N4O/c1-17-5-4-8-20(25-17)26-13-15-27(16-14-26)21-18-6-2-3-7-19(18)23(22(21)28)9-11-24-12-10-23/h2-8,21-22,24,28H,9-16H2,1H3/t21-,22+/m1/s1
• InChIKey: UUFDUNYIUPYZKF-YADHBBJMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-3-[4-(6-methylpyridin-2-yl)piperazin-1-yl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC Traditional name: (2R,3R)-3-[4-(6-methylpyridin-2-yl)piperazin-1-yl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• Synonyms: (2R*,3R*)-3-[4-(6-methyl-2-pyridinyl)-1-piperazinyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.9045315
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.174369
• LogD (pH = 7.4): -0.89981174
• Log P: 2.2333877
• Molar Refractivity: 112.9396 cm^3
• Polarizability: 43.5986 Å^3
• Polar Surface Area: 51.63 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: 1.66
• LOG S: -2.37
• Polar Surface Area: 51.63 Å^2
• Rotatable Bonds: 2