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

• ChemBase ID: 423850
• Molecular Formular: C22H27N3O2S
• Molecular Mass: 397.53368
• Monoisotopic Mass: 397.18239812
• SMILES: N1(C(=O)[C@@]23N([C@H](c4nc(cs4)C(C)C)C[C@H]2C1)CCC3)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1scc(n1)C(C)C
• InChI: InChI=1S/C22H27N3O2S/c1-14(2)16-13-28-20(23-16)18-11-15-12-24(17-7-4-5-8-19(17)27-3)21(26)22(15)9-6-10-25(18)22/h4-5,7-8,13-15,18H,6,9-12H2,1-3H3/t15-,18-,22-/m0/s1
• InChIKey: RRNTXRLNLUCFHD-VPKVUBIPSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0108812
• LogD (pH = 7.4): 3.3167825
• Log P: 3.4400675
• Molar Refractivity: 109.4475 cm^3
• Polarizability: 42.771 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.99
• LOG S: -4.32
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 2