2-{2-[(3R,4R)-3-hydroxy-4-methyl-3-(propan-2-yl)pyrrolidin-1-yl]-2-oxoethyl}-2,3-dihydro-1H-indazol-3-one

• ChemBase ID: 706130
• Molecular Formular: C17H23N3O3
• Molecular Mass: 317.38282
• Monoisotopic Mass: 317.17394161
• SMILES: n1(c(=O)c2c([nH]1)cccc2)CC(=O)N1C[C@]([C@@H](C1)C)(C(C)C)O
• Canonical SMILES: O=C(N1C[C@H]([C@](C1)(O)C(C)C)C)Cn1[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C17H23N3O3/c1-11(2)17(23)10-19(8-12(17)3)15(21)9-20-16(22)13-6-4-5-7-14(13)18-20/h4-7,11-12,18,23H,8-10H2,1-3H3/t12-,17-/m1/s1
• InChIKey: UFKQBELATRQDQR-SJKOYZFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(3R,4R)-3-hydroxy-4-methyl-3-(propan-2-yl)pyrrolidin-1-yl]-2-oxoethyl}-2,3-dihydro-1H-indazol-3-one
• IUPAC Traditional name: 2-{2-[(3R,4R)-3-hydroxy-3-isopropyl-4-methylpyrrolidin-1-yl]-2-oxoethyl}-1H-indazol-3-one
• Synonyms: 2-{2-[(3R*,4R*)-3-hydroxy-3-isopropyl-4-methylpyrrolidin-1-yl]-2-oxoethyl}-1,2-dihydro-3H-indazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.04939
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8502733
• LogD (pH = 7.4): 1.8494526
• Log P: 1.8504076
• Molar Refractivity: 88.265 cm^3
• Polarizability: 33.109177 Å^3
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.29
• LOG S: -2.62
• Polar Surface Area: 78.33 Å^2
• Rotatable Bonds: 3