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

• ChemBase ID: 448524
• Molecular Formular: C21H32N4O2
• Molecular Mass: 372.50438
• Monoisotopic Mass: 372.25252628
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N1CCN(CC(=O)N(C)C)CC1)O)CCNCC2
• Canonical SMILES: O=C(N(C)C)CN1CCN(CC1)[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2
• InChI: InChI=1S/C21H32N4O2/c1-23(2)18(26)15-24-11-13-25(14-12-24)19-16-5-3-4-6-17(16)21(20(19)27)7-9-22-10-8-21/h3-6,19-20,22,27H,7-15H2,1-2H3/t19-,20+/m1/s1
• InChIKey: IJTFWFONNGYGIV-UXHICEINSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.904525
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -5.6746206
• LogD (pH = 7.4): -2.9827476
• Log P: -0.04749494
• Molar Refractivity: 107.3932 cm^3
• Polarizability: 42.08818 Å^3
• Polar Surface Area: 59.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.94
• LOG S: -2.72
• Polar Surface Area: 59.05 Å^2
• Rotatable Bonds: 3