(2R,3R)-3-(morpholin-4-yl)-1'-(oxan-4-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase ID: 429582
• Molecular Formular: C22H32N2O3
• Molecular Mass: 372.50108
• Monoisotopic Mass: 372.24129289
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N1CCOCC1)O)CCN(CC2)C1CCOCC1
• Canonical SMILES: O[C@H]1[C@H](N2CCOCC2)c2c(C31CCN(CC3)C1CCOCC1)cccc2
• InChI: InChI=1S/C22H32N2O3/c25-21-20(24-11-15-27-16-12-24)18-3-1-2-4-19(18)22(21)7-9-23(10-8-22)17-5-13-26-14-6-17/h1-4,17,20-21,25H,5-16H2/t20-,21+/m1/s1
• InChIKey: KJFZLKHOWJDCND-RTWAWAEBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-3-(morpholin-4-yl)-1'-(oxan-4-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC Traditional name: (2R,3R)-3-(morpholin-4-yl)-1'-(oxan-4-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• Synonyms: (2R*,3R*)-3-(4-morpholinyl)-1'-(tetrahydro-2H-pyran-4-yl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.90439
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.7595687
• LogD (pH = 7.4): -1.1173792
• Log P: 1.1127262
• Molar Refractivity: 106.4876 cm^3
• Polarizability: 41.84933 Å^3
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.5
• LOG S: -1.33
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 2