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

• ChemBase ID: 764716
• Molecular Formular: C20H28N4O
• Molecular Mass: 340.46252
• Monoisotopic Mass: 340.22631154
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(Cc1n(ccn1)CC)C)O)CCNCC2
• Canonical SMILES: CCn1ccnc1CN([C@@H]1c2ccccc2C2([C@H]1O)CCNCC2)C
• InChI: InChI=1S/C20H28N4O/c1-3-24-13-12-22-17(24)14-23(2)18-15-6-4-5-7-16(15)20(19(18)25)8-10-21-11-9-20/h4-7,12-13,18-19,21,25H,3,8-11,14H2,1-2H3/t18-,19+/m1/s1
• InChIKey: SSQLQWMAZXBSFA-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.904448
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.2815886
• LogD (pH = 7.4): -1.1416585
• Log P: 1.2466462
• Molar Refractivity: 100.1826 cm^3
• Polarizability: 39.046623 Å^3
• Polar Surface Area: 53.32 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: 1.06
• LOG S: -1.58
• Polar Surface Area: 53.32 Å^2
• Rotatable Bonds: 4