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

• ChemBase ID: 656294
• Molecular Formular: C21H33N3O2
• Molecular Mass: 359.50562
• Monoisotopic Mass: 359.25727731
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N1CCN(CC1)CCOCC)O)CCNCC2
• Canonical SMILES: CCOCCN1CCN(CC1)[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2
• InChI: InChI=1S/C21H33N3O2/c1-2-26-16-15-23-11-13-24(14-12-23)19-17-5-3-4-6-18(17)21(20(19)25)7-9-22-10-8-21/h3-6,19-20,22,25H,2,7-16H2,1H3/t19-,20+/m1/s1
• InChIKey: PZWUJAYWWIZXNK-UXHICEINSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.904538
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.873631
• LogD (pH = 7.4): -2.179365
• Log P: 1.1439447
• Molar Refractivity: 105.4851 cm^3
• Polarizability: 41.577877 Å^3
• Polar Surface Area: 47.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.81
• LOG S: -2.36
• Polar Surface Area: 47.97 Å^2
• Rotatable Bonds: 5