(2R,3R)-1'-(1H-imidazol-2-ylmethyl)-3-(4-methylpiperazin-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase ID: 637541
• Molecular Formular: C22H31N5O
• Molecular Mass: 381.51444
• Monoisotopic Mass: 381.25286064
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N1CCN(CC1)C)O)CCN(Cc1ncc[nH]1)CC2
• Canonical SMILES: CN1CCN(CC1)[C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)Cc1ncc[nH]1
• InChI: InChI=1S/C22H31N5O/c1-25-12-14-27(15-13-25)20-17-4-2-3-5-18(17)22(21(20)28)6-10-26(11-7-22)16-19-23-8-9-24-19/h2-5,8-9,20-21,28H,6-7,10-16H2,1H3,(H,23,24)/t20-,21+/m1/s1
• InChIKey: ONACMHUTNWFUNU-RTWAWAEBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-1'-(1H-imidazol-2-ylmethyl)-3-(4-methylpiperazin-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC Traditional name: (2R,3R)-1'-(1H-imidazol-2-ylmethyl)-3-(4-methylpiperazin-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• Synonyms: (2R*,3R*)-1'-(1H-imidazol-2-ylmethyl)-3-(4-methyl-1-piperazinyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.596611
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.325637
• LogD (pH = 7.4): -0.41648257
• Log P: 0.8963297
• Molar Refractivity: 111.8821 cm^3
• Polarizability: 43.60927 Å^3
• Polar Surface Area: 58.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.3
• LOG S: -2.09
• Polar Surface Area: 58.63 Å^2
• Rotatable Bonds: 3