1-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-3-(2-ethyl-1H-imidazol-1-yl)propan-1-one

• ChemBase ID: 718480
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: C12(c3c([C@H]([C@@H]1O)N)cccc3)CCN(C(=O)CCn1c(ncc1)CC)CC2
• Canonical SMILES: CCc1nccn1CCC(=O)N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N
• InChI: InChI=1S/C21H28N4O2/c1-2-17-23-10-14-24(17)11-7-18(26)25-12-8-21(9-13-25)16-6-4-3-5-15(16)19(22)20(21)27/h3-6,10,14,19-20,27H,2,7-9,11-13,22H2,1H3/t19-,20+/m1/s1
• InChIKey: ITGODZPNILVOPS-UXHICEINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-3-(2-ethyl-1H-imidazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-3-(2-ethylimidazol-1-yl)propan-1-one
• Synonyms: (2R*,3R*)-3-amino-1'-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.9285965
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.3037786
• LogD (pH = 7.4): -1.2750969
• Log P: 0.6217008
• Molar Refractivity: 104.2569 cm^3
• Polarizability: 40.646606 Å^3
• Polar Surface Area: 84.38 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: 0.88
• LOG S: -2.64
• Polar Surface Area: 84.38 Å^2
• Rotatable Bonds: 4