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

• ChemBase ID: 450755
• Molecular Formular: C21H28N2O2
• Molecular Mass: 340.45922
• Monoisotopic Mass: 340.21507815
• SMILES: C1(=O)[C@@]23N([C@@H](C[C@H]2CN1C1CCCC1)c1cc(OC)ccc1)CCC3
• Canonical SMILES: COc1cccc(c1)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)C1CCCC1
• InChI: InChI=1S/C21H28N2O2/c1-25-18-9-4-6-15(12-18)19-13-16-14-22(17-7-2-3-8-17)20(24)21(16)10-5-11-23(19)21/h4,6,9,12,16-17,19H,2-3,5,7-8,10-11,13-14H2,1H3/t16-,19-,21-/m0/s1
• InChIKey: VPWFVTNAWXECRA-LRQRDZAKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.03128349
• LogD (pH = 7.4): 1.712301
• Log P: 2.8777702
• Molar Refractivity: 97.6797 cm^3
• Polarizability: 38.44407 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.26
• LOG S: -2.92
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 2