1-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one

• ChemBase ID: 499239
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: C12(c3c([C@H]([C@@H]1O)N)cccc3)CCN(C(=O)CCc1n[nH]c(c1C)C)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C21H28N4O2/c1-13-14(2)23-24-17(13)7-8-18(26)25-11-9-21(10-12-25)16-6-4-3-5-15(16)19(22)20(21)27/h3-6,19-20,27H,7-12,22H2,1-2H3,(H,23,24)/t19-,20+/m1/s1
• InChIKey: WMODTTMNOUPQBW-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-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one
• IUPAC Traditional name: 1-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one
• Synonyms: (2R*,3R*)-3-amino-1'-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.921901
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.9804658
• LogD (pH = 7.4): -0.74856293
• Log P: 0.95129776
• Molar Refractivity: 105.9169 cm^3
• Polarizability: 40.561443 Å^3
• Polar Surface Area: 95.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.63
• LOG S: -3.28
• Polar Surface Area: 95.24 Å^2
• Rotatable Bonds: 3