(5S,9aS,9bS)-5-[3-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-methyl-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one

• ChemBase ID: 422499
• Molecular Formular: C19H21ClN4O
• Molecular Mass: 356.84924
• Monoisotopic Mass: 356.14038899
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1c(n[nH]c1)c1ccc(cc1)Cl)C)CCC2
• Canonical SMILES: Clc1ccc(cc1)c1n[nH]cc1[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)C
• InChI: InChI=1S/C19H21ClN4O/c1-23-11-13-9-16(24-8-2-7-19(13,24)18(23)25)15-10-21-22-17(15)12-3-5-14(20)6-4-12/h3-6,10,13,16H,2,7-9,11H2,1H3,(H,21,22)/t13-,16-,19-/m0/s1
• InChIKey: CAMVKCFEVSNVAD-AXHNFQJDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S,9aS,9bS)-5-[3-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-methyl-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC Traditional name: (5S,9aS,9bS)-5-[3-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-methyl-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• Synonyms: (3aS*,5S*,9aS*)-5-[3-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-methylhexahydro-7H-pyrrolo[3,4-g]pyrrolizin-1(2H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.439283
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.46082905
• LogD (pH = 7.4): 1.2169888
• Log P: 2.622044
• Molar Refractivity: 98.0597 cm^3
• Polarizability: 38.906174 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.84
• LOG S: -3.2
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 2