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

• ChemBase ID: 411587
• Molecular Formular: C20H21N3O2
• Molecular Mass: 335.39964
• Monoisotopic Mass: 335.16337693
• SMILES: c1(nc2c(o1)cccc2)N1CCC2(c3c([C@H]([C@@H]2O)N)cccc3)CC1
• Canonical SMILES: N[C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)c1nc2c(o1)cccc2
• InChI: InChI=1S/C20H21N3O2/c21-17-13-5-1-2-6-14(13)20(18(17)24)9-11-23(12-10-20)19-22-15-7-3-4-8-16(15)25-19/h1-8,17-18,24H,9-12,21H2/t17-,18+/m1/s1
• InChIKey: KADATXGHHOECRN-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.919509
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.45845985
• LogD (pH = 7.4): 0.76137364
• Log P: 2.476402
• Molar Refractivity: 95.5052 cm^3
• Polarizability: 38.05597 Å^3
• Polar Surface Area: 75.52 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.76
• LOG S: -3.0
• Polar Surface Area: 75.52 Å^2
• Rotatable Bonds: 1