(2E)-1-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-3-phenylprop-2-en-1-one

• ChemBase ID: 701858
• Molecular Formular: C22H24N2O2
• Molecular Mass: 348.43816
• Monoisotopic Mass: 348.18377802
• SMILES: C12(c3c([C@H]([C@@H]1O)N)cccc3)CCN(C(=O)/C=C/c1ccccc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N)/C=C/c1ccccc1
• InChI: InChI=1S/C22H24N2O2/c23-20-17-8-4-5-9-18(17)22(21(20)26)12-14-24(15-13-22)19(25)11-10-16-6-2-1-3-7-16/h1-11,20-21,26H,12-15,23H2/b11-10+/t20-,21+/m1/s1
• InChIKey: RNQZDFZFNAZXSK-HZYCFNBMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-3-phenylprop-2-en-1-one
• IUPAC Traditional name: (2E)-1-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-3-phenylprop-2-en-1-one
• Synonyms: (2R*,3R*)-3-amino-1'-[(2E)-3-phenyl-2-propenoyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.9285965
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.79078656
• LogD (pH = 7.4): 0.44088092
• Log P: 2.1407385
• Molar Refractivity: 103.5557 cm^3
• Polarizability: 40.074795 Å^3
• Polar Surface Area: 66.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.39
• LOG S: -3.78
• Polar Surface Area: 66.56 Å^2
• Rotatable Bonds: 2