(3R,4R)-1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-methyl-3-(propan-2-yl)pyrrolidin-3-ol

• ChemBase ID: 849881
• Molecular Formular: C15H23N3O2
• Molecular Mass: 277.36202
• Monoisotopic Mass: 277.17902699
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1C[C@]([C@@H](C1)C)(C(C)C)O
• Canonical SMILES: CC([C@]1(O)CN(C[C@H]1C)C(=O)c1n[nH]c2c1CCC2)C
• InChI: InChI=1S/C15H23N3O2/c1-9(2)15(20)8-18(7-10(15)3)14(19)13-11-5-4-6-12(11)16-17-13/h9-10,20H,4-8H2,1-3H3,(H,16,17)/t10-,15-/m1/s1
• InChIKey: AJBNVXQWOWPARG-MEBBXXQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-methyl-3-(propan-2-yl)pyrrolidin-3-ol
• IUPAC Traditional name: (3R,4R)-1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-3-isopropyl-4-methylpyrrolidin-3-ol
• Synonyms: (3R*,4R*)-3-isopropyl-4-methyl-1-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.641278
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6385431
• LogD (pH = 7.4): 1.6385468
• Log P: 1.6385471
• Molar Refractivity: 78.067 cm^3
• Polarizability: 29.26378 Å^3
• Polar Surface Area: 69.22 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: 0.24
• LOG S: -2.74
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 2