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

• ChemBase ID: 780943
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: n1c(noc1c1ccccc1)N1CCC2(c3c([C@H]([C@@H]2O)N)cccc3)CC1
• Canonical SMILES: N[C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)c1noc(n1)c1ccccc1
• InChI: InChI=1S/C21H22N4O2/c22-17-15-8-4-5-9-16(15)21(18(17)26)10-12-25(13-11-21)20-23-19(27-24-20)14-6-2-1-3-7-14/h1-9,17-18,26H,10-13,22H2/t17-,18+/m1/s1
• InChIKey: GYGVWSYCDQCRLZ-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.91951
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.1077453
• LogD (pH = 7.4): 1.1120858
• Log P: 2.8271146
• Molar Refractivity: 115.0305 cm^3
• Polarizability: 39.93592 Å^3
• Polar Surface Area: 88.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.17
• LOG S: -2.69
• Polar Surface Area: 88.41 Å^2
• Rotatable Bonds: 2