(2R,3R)-3-{methyl[2-(oxan-4-yl)ethyl]amino}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase ID: 821040
• Molecular Formular: C21H32N2O2
• Molecular Mass: 344.49098
• Monoisotopic Mass: 344.24637827
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(CCC1CCOCC1)C)O)CCNCC2
• Canonical SMILES: CN([C@@H]1c2ccccc2C2([C@H]1O)CCNCC2)CCC1CCOCC1
• InChI: InChI=1S/C21H32N2O2/c1-23(13-6-16-7-14-25-15-8-16)19-17-4-2-3-5-18(17)21(20(19)24)9-11-22-12-10-21/h2-5,16,19-20,22,24H,6-15H2,1H3/t19-,20+/m1/s1
• InChIKey: IJZVRWXNMNNBAL-UXHICEINSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.905443
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.801351
• LogD (pH = 7.4): -2.5702844
• Log P: 1.7753944
• Molar Refractivity: 101.6144 cm^3
• Polarizability: 40.052914 Å^3
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.75
• LOG S: -2.19
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 4