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

• ChemBase ID: 315478
• Molecular Formular: C24H29N3OS
• Molecular Mass: 407.57156
• Monoisotopic Mass: 407.20313356
• SMILES: C1(=O)[C@@]23N([C@H](c4nc(cs4)C(C)C)C[C@H]2CN1C1Cc2c(C1)cccc2)CCC3
• Canonical SMILES: O=C1N(C[C@H]2[C@]31CCCN3[C@@H](C2)c1scc(n1)C(C)C)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C24H29N3OS/c1-15(2)20-14-29-22(25-20)21-12-18-13-26(23(28)24(18)8-5-9-27(21)24)19-10-16-6-3-4-7-17(16)11-19/h3-4,6-7,14-15,18-19,21H,5,8-13H2,1-2H3/t18-,21-,24-/m0/s1
• InChIKey: NONBJIVJPCTHMM-XZOYJPPVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1795878
• LogD (pH = 7.4): 3.7627904
• Log P: 4.0525703
• Molar Refractivity: 115.5541 cm^3
• Polarizability: 45.051178 Å^3
• Polar Surface Area: 36.44 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: 3.62
• LOG S: -5.01
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 2