ethyl 2-{4-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]piperazin-1-yl}acetate

• ChemBase ID: 370539
• Molecular Formular: C21H31N3O3
• Molecular Mass: 373.48914
• Monoisotopic Mass: 373.23654187
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N1CCN(CC(=O)OCC)CC1)O)CCNCC2
• Canonical SMILES: CCOC(=O)CN1CCN(CC1)[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2
• InChI: InChI=1S/C21H31N3O3/c1-2-27-18(25)15-23-11-13-24(14-12-23)19-16-5-3-4-6-17(16)21(20(19)26)7-9-22-10-8-21/h3-6,19-20,22,26H,2,7-15H2,1H3/t19-,20+/m1/s1
• InChIKey: NNUQBRDZHVSFMT-UXHICEINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{4-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]piperazin-1-yl}acetate
• IUPAC Traditional name: ethyl 2-{4-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]piperazin-1-yl}acetate
• Synonyms: ethyl {4-[(2R*,3R*)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-1-piperazinyl}acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.9045315
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.989452
• LogD (pH = 7.4): -2.2832959
• Log P: 0.8147976
• Molar Refractivity: 105.2953 cm^3
• Polarizability: 41.643852 Å^3
• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.9
• LOG S: -2.54
• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 5