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

• ChemBase ID: 471467
• Molecular Formular: C18H27N3O2
• Molecular Mass: 317.42588
• Monoisotopic Mass: 317.21032712
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(CC(=O)N(C)C)C)O)CCNCC2
• Canonical SMILES: CN([C@@H]1c2ccccc2C2([C@H]1O)CCNCC2)CC(=O)N(C)C
• InChI: InChI=1S/C18H27N3O2/c1-20(2)15(22)12-21(3)16-13-6-4-5-7-14(13)18(17(16)23)8-10-19-11-9-18/h4-7,16-17,19,23H,8-12H2,1-3H3/t16-,17+/m1/s1
• InChIKey: MLNSMNOEODZJES-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.904391
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.9450536
• LogD (pH = 7.4): -2.4394443
• Log P: 0.10538548
• Molar Refractivity: 91.3431 cm^3
• Polarizability: 35.764328 Å^3
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.6
• LOG S: -2.02
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 3