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

• ChemBase ID: 755649
• Molecular Formular: C23H35N3O
• Molecular Mass: 369.5435
• Monoisotopic Mass: 369.27801276
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N1CCN(CC1)C1CCCCC1)O)CCNCC2
• Canonical SMILES: O[C@H]1[C@H](N2CCN(CC2)C2CCCCC2)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C23H35N3O/c27-22-21(26-16-14-25(15-17-26)18-6-2-1-3-7-18)19-8-4-5-9-20(19)23(22)10-12-24-13-11-23/h4-5,8-9,18,21-22,24,27H,1-3,6-7,10-17H2/t21-,22+/m1/s1
• InChIKey: VRNJCPCMPFWYEN-YADHBBJMSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.904549
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.7996714
• LogD (pH = 7.4): -1.3027725
• Log P: 2.6333828
• Molar Refractivity: 110.7072 cm^3
• Polarizability: 43.85924 Å^3
• Polar Surface Area: 38.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.06
• LOG S: -3.5
• Polar Surface Area: 38.74 Å^2
• Rotatable Bonds: 2