(2R,3R)-3-{[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase ID: 777776
• Molecular Formular: C19H26N4O2
• Molecular Mass: 342.43534
• Monoisotopic Mass: 342.20557609
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(Cc1nc(on1)CC)C)O)CCNCC2
• Canonical SMILES: CCc1onc(n1)CN([C@@H]1c2ccccc2C2([C@H]1O)CCNCC2)C
• InChI: InChI=1S/C19H26N4O2/c1-3-16-21-15(22-25-16)12-23(2)17-13-6-4-5-7-14(13)19(18(17)24)8-10-20-11-9-19/h4-7,17-18,20,24H,3,8-12H2,1-2H3/t17-,18+/m1/s1
• InChIKey: HBQVRPMYADMODX-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-3-{[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC Traditional name: (2R,3R)-3-{[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• Synonyms: (2R*,3R*)-3-[[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.904434
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.9646562
• LogD (pH = 7.4): -0.4042878
• Log P: 1.8858292
• Molar Refractivity: 97.4499 cm^3
• Polarizability: 37.338623 Å^3
• Polar Surface Area: 74.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.83
• LOG S: -1.4
• Polar Surface Area: 74.42 Å^2
• Rotatable Bonds: 4