2-{2-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]-2-oxoethyl}-2,3-dihydro-1H-indazol-3-one

• ChemBase ID: 584817
• Molecular Formular: C17H23N3O3
• Molecular Mass: 317.38282
• Monoisotopic Mass: 317.17394161
• SMILES: n1(c(=O)c2c([nH]1)cccc2)CC(=O)N1CC([C@](CC1)(O)C)(C)C
• Canonical SMILES: O=C(N1CC[C@](C(C1)(C)C)(C)O)Cn1[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C17H23N3O3/c1-16(2)11-19(9-8-17(16,3)23)14(21)10-20-15(22)12-6-4-5-7-13(12)18-20/h4-7,18,23H,8-11H2,1-3H3/t17-/m0/s1
• InChIKey: TWOLHIGEDFMRMM-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]-2-oxoethyl}-2,3-dihydro-1H-indazol-3-one
• IUPAC Traditional name: 2-{2-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]-2-oxoethyl}-1H-indazol-3-one
• Synonyms: 2-{2-[(4S*)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]-2-oxoethyl}-1,2-dihydro-3H-indazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.049429
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5150894
• LogD (pH = 7.4): 1.5142689
• Log P: 1.5152236
• Molar Refractivity: 88.4777 cm^3
• Polarizability: 33.109177 Å^3
• Polar Surface Area: 72.88 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: 1.56
• LOG S: -2.85
• Polar Surface Area: 78.33 Å^2
• Rotatable Bonds: 2