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

• ChemBase ID: 529553
• Molecular Formular: C21H24N2OS
• Molecular Mass: 352.49306
• Monoisotopic Mass: 352.1609344
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1cscc1)CCc1ccccc1)CCC2
• Canonical SMILES: O=C1N(CCc2ccccc2)C[C@H]2[C@]31CCCN3[C@@H](C2)c1cscc1
• InChI: InChI=1S/C21H24N2OS/c24-20-21-9-4-10-23(21)19(17-8-12-25-15-17)13-18(21)14-22(20)11-7-16-5-2-1-3-6-16/h1-3,5-6,8,12,15,18-19H,4,7,9-11,13-14H2/t18-,19-,21-/m0/s1
• InChIKey: VKJVYUJTTCFKGF-ZJOUEHCJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.449806
• LogD (pH = 7.4): 2.1555076
• Log P: 3.474316
• Molar Refractivity: 101.2767 cm^3
• Polarizability: 39.374325 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.7
• LOG S: -3.58
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4