2-[(2R,3R)-2-hydroxy-3-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-ylmethyl]-3,5-dimethyl-1,4-dihydropyridin-4-one

• ChemBase ID: 354694
• Molecular Formular: C22H28N2O3
• Molecular Mass: 368.46932
• Monoisotopic Mass: 368.20999277
• SMILES: C12(c3c([C@H]([C@@H]1O)OC)cccc3)CCN(Cc1c(c(=O)c(c[nH]1)C)C)CC2
• Canonical SMILES: CO[C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)Cc1[nH]cc(c(=O)c1C)C
• InChI: InChI=1S/C22H28N2O3/c1-14-12-23-18(15(2)19(14)25)13-24-10-8-22(9-11-24)17-7-5-4-6-16(17)20(27-3)21(22)26/h4-7,12,20-21,26H,8-11,13H2,1-3H3,(H,23,25)/t20-,21+/m1/s1
• InChIKey: RNKDBTLNIDYMJA-RTWAWAEBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2R,3R)-2-hydroxy-3-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-ylmethyl]-3,5-dimethyl-1,4-dihydropyridin-4-one
• IUPAC Traditional name: 2-[(2R,3R)-2-hydroxy-3-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-ylmethyl]-3,5-dimethyl-1H-pyridin-4-one
• Synonyms: 2-{[(2R*,3R*)-2-hydroxy-3-methoxy-2,3-dihydro-1'H-spiro[indene-1,4'-piperidin]-1'-yl]methyl}-3,5-dimethyl-4(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.346103
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.17855583
• LogD (pH = 7.4): 1.5381962
• Log P: 2.043013
• Molar Refractivity: 107.3941 cm^3
• Polarizability: 41.083244 Å^3
• Polar Surface Area: 61.8 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: 1.5
• LOG S: -2.16
• Polar Surface Area: 65.56 Å^2
• Rotatable Bonds: 3