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

• ChemBase ID: 678150
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(C)C)O)CCN(Cc1c3c(non3)ccc1)CC2
• Canonical SMILES: CN([C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)Cc1cccc2c1non2)C
• InChI: InChI=1S/C22H26N4O2/c1-25(2)20-16-7-3-4-8-17(16)22(21(20)27)10-12-26(13-11-22)14-15-6-5-9-18-19(15)24-28-23-18/h3-9,20-21,27H,10-14H2,1-2H3/t20-,21+/m1/s1
• InChIKey: GTPHGQYXDILUMO-RTWAWAEBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.905602
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.489026
• LogD (pH = 7.4): -0.147145
• Log P: 2.4445364
• Molar Refractivity: 109.627 cm^3
• Polarizability: 43.117874 Å^3
• Polar Surface Area: 65.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.82
• LOG S: -3.36
• Polar Surface Area: 65.63 Å^2
• Rotatable Bonds: 3