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

• ChemBase ID: 545886
• Molecular Formular: C24H27N3O
• Molecular Mass: 373.49068
• Monoisotopic Mass: 373.2154125
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(C)C)O)CCN(c1c3c(ccn1)cccc3)CC2
• Canonical SMILES: CN([C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)c1nccc2c1cccc2)C
• InChI: InChI=1S/C24H27N3O/c1-26(2)21-19-9-5-6-10-20(19)24(22(21)28)12-15-27(16-13-24)23-18-8-4-3-7-17(18)11-14-25-23/h3-11,14,21-22,28H,12-13,15-16H2,1-2H3/t21-,22+/m1/s1
• InChIKey: HMNWYFOCHWDRQR-YADHBBJMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-3-(dimethylamino)-1'-(isoquinolin-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC Traditional name: (2R,3R)-3-(dimethylamino)-1'-(isoquinolin-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• Synonyms: (2R*,3R*)-3-(dimethylamino)-1'-(1-isoquinolinyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.905567
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5618742
• LogD (pH = 7.4): 2.0867603
• Log P: 3.6274226
• Molar Refractivity: 114.0429 cm^3
• Polarizability: 44.915638 Å^3
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.76
• LOG S: -4.12
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 2