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

• ChemBase ID: 703741
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: n1(nc(c(c1C)CC)C)CC(=O)N1CCC2(c3c([C@H]([C@@H]2O)N)cccc3)CC1
• Canonical SMILES: CCc1c(C)nn(c1C)CC(=O)N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N
• InChI: InChI=1S/C22H30N4O2/c1-4-16-14(2)24-26(15(16)3)13-19(27)25-11-9-22(10-12-25)18-8-6-5-7-17(18)20(23)21(22)28/h5-8,20-21,28H,4,9-13,23H2,1-3H3/t20-,21+/m1/s1
• InChIKey: IWQICUVPBJOJEO-RTWAWAEBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-2-(4-ethyl-3,5-dimethylpyrazol-1-yl)ethanone
• Synonyms: (2R*,3R*)-3-amino-1'-[(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-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): -1.7610089
• LogD (pH = 7.4): -0.5272217
• Log P: 1.1726631
• Molar Refractivity: 120.9252 cm^3
• Polarizability: 42.32215 Å^3
• Polar Surface Area: 84.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.39
• LOG S: -4.03
• Polar Surface Area: 84.38 Å^2
• Rotatable Bonds: 3