(2R,3R)-1'-(3-methylpyrazin-2-yl)-3-(morpholin-4-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase ID: 523454
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N1CCOCC1)O)CCN(c1nccnc1C)CC2
• Canonical SMILES: O[C@H]1[C@H](N2CCOCC2)c2c(C31CCN(CC3)c1nccnc1C)cccc2
• InChI: InChI=1S/C22H28N4O2/c1-16-21(24-9-8-23-16)26-10-6-22(7-11-26)18-5-3-2-4-17(18)19(20(22)27)25-12-14-28-15-13-25/h2-5,8-9,19-20,27H,6-7,10-15H2,1H3/t19-,20+/m1/s1
• InChIKey: QVDJTXJYZYOQIK-UXHICEINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-1'-(3-methylpyrazin-2-yl)-3-(morpholin-4-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC Traditional name: (2R,3R)-1'-(3-methylpyrazin-2-yl)-3-(morpholin-4-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• Synonyms: (2R*,3R*)-1'-(3-methyl-2-pyrazinyl)-3-(4-morpholinyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.904341
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.47635782
• LogD (pH = 7.4): 1.0742474
• Log P: 1.3331432
• Molar Refractivity: 109.1018 cm^3
• Polarizability: 41.85869 Å^3
• Polar Surface Area: 61.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.03
• LOG S: -2.7
• Polar Surface Area: 61.72 Å^2
• Rotatable Bonds: 2