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

• ChemBase ID: 359320
• Molecular Formular: C20H30N4O
• Molecular Mass: 342.4784
• Monoisotopic Mass: 342.2419616
• SMILES: C1(=O)[C@@]23N([C@H](c4cn(nc4)C(C)C)C[C@H]2CN1C1CCCC1)CCC3
• Canonical SMILES: O=C1N(C[C@H]2[C@]31CCCN3[C@@H](C2)c1cnn(c1)C(C)C)C1CCCC1
• InChI: InChI=1S/C20H30N4O/c1-14(2)24-12-15(11-21-24)18-10-16-13-22(17-6-3-4-7-17)19(25)20(16)8-5-9-23(18)20/h11-12,14,16-18H,3-10,13H2,1-2H3/t16-,18-,20-/m0/s1
• InChIKey: VVJKEUBNVSLDEW-QRFRQXIXSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.2524928
• LogD (pH = 7.4): 1.5140438
• Log P: 2.2366846
• Molar Refractivity: 109.2873 cm^3
• Polarizability: 38.17768 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.29
• LOG S: -3.43
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 2