tert-butyl (2R,3R)-3-amino-2-(pyridin-3-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-carboxylate

• ChemBase ID: 737577
• Molecular Formular: C24H31N3O3
• Molecular Mass: 409.52124
• Monoisotopic Mass: 409.23654187
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N)OCc1cnccc1)CCN(C(=O)OC(C)(C)C)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2OCc1cccnc1)N)OC(C)(C)C
• InChI: InChI=1S/C24H31N3O3/c1-23(2,3)30-22(28)27-13-10-24(11-14-27)19-9-5-4-8-18(19)20(25)21(24)29-16-17-7-6-12-26-15-17/h4-9,12,15,20-21H,10-11,13-14,16,25H2,1-3H3/t20-,21+/m1/s1
• InChIKey: QGFQRYGVDYHEIG-RTWAWAEBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2R,3R)-3-amino-2-(pyridin-3-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-carboxylate
• IUPAC Traditional name: tert-butyl (2R,3R)-3-amino-2-(pyridin-3-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-carboxylate
• Synonyms: tert-butyl (2R*,3R*)-3-amino-2-(3-pyridinylmethoxy)-2,3-dihydro-1'H-spiro[indene-1,4'-piperidine]-1'-carboxylate

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 2.89
• LOG S: -2.35
• Polar Surface Area: 77.68 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5

JChem

• LogD (pH = 5.5): -0.36208287
• LogD (pH = 7.4): 1.006071
• Log P: 2.6044846
• Molar Refractivity: 115.7756 cm^3
• Polarizability: 45.613457 Å^3
• Polar Surface Area: 77.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1