1-butyl-4-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]piperazin-2-one

• ChemBase ID: 447732
• Molecular Formular: C21H31N3O2
• Molecular Mass: 357.48974
• Monoisotopic Mass: 357.24162725
• SMILES: N1([C@H]2[C@@H](C3(c4c2cccc4)CCNCC3)O)CC(=O)N(CC1)CCCC
• Canonical SMILES: CCCCN1CCN(CC1=O)[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2
• InChI: InChI=1S/C21H31N3O2/c1-2-3-12-23-13-14-24(15-18(23)25)19-16-6-4-5-7-17(16)21(20(19)26)8-10-22-11-9-21/h4-7,19-20,22,26H,2-3,8-15H2,1H3/t19-,20+/m1/s1
• InChIKey: JBTZWPQXXCCNSB-UXHICEINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butyl-4-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]piperazin-2-one
• IUPAC Traditional name: 1-butyl-4-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]piperazin-2-one
• Synonyms: 1-butyl-4-[(2R*,3R*)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.903849
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.2037039
• LogD (pH = 7.4): -1.093603
• Log P: 1.2577596
• Molar Refractivity: 103.2477 cm^3
• Polarizability: 40.561752 Å^3
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.63
• LOG S: -4.05
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 4