1-{3-[(2R,3R)-3-(dimethylamino)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-ylmethyl]phenyl}ethan-1-one

• ChemBase ID: 852851
• Molecular Formular: C24H30N2O2
• Molecular Mass: 378.5072
• Monoisotopic Mass: 378.23072821
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(C)C)O)CCN(Cc1cc(C(=O)C)ccc1)CC2
• Canonical SMILES: CN([C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)Cc1cccc(c1)C(=O)C)C
• InChI: InChI=1S/C24H30N2O2/c1-17(27)19-8-6-7-18(15-19)16-26-13-11-24(12-14-26)21-10-5-4-9-20(21)22(23(24)28)25(2)3/h4-10,15,22-23,28H,11-14,16H2,1-3H3/t22-,23+/m1/s1
• InChIKey: QCZBDYVAWNCAKN-PKTZIBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(2R,3R)-3-(dimethylamino)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-ylmethyl]phenyl}ethan-1-one
• IUPAC Traditional name: 1-{3-[(2R,3R)-3-(dimethylamino)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-ylmethyl]phenyl}ethanone
• Synonyms: 1-(3-{[(2R*,3R*)-3-(dimethylamino)-2-hydroxy-2,3-dihydro-1'H-spiro[indene-1,4'-piperidin]-1'-yl]methyl}phenyl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.90257
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.527902
• LogD (pH = 7.4): 0.7827701
• Log P: 2.6521611
• Molar Refractivity: 113.953 cm^3
• Polarizability: 44.22257 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.64
• LOG S: -3.21
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4