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

• ChemBase ID: 536019
• Molecular Formular: C23H29N3OS
• Molecular Mass: 395.56086
• Monoisotopic Mass: 395.20313356
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1nc(cs1)C(C)C)Cc1c(C)cccc1)CCC2
• Canonical SMILES: O=C1N(C[C@H]2[C@]31CCCN3[C@@H](C2)c1scc(n1)C(C)C)Cc1ccccc1C
• InChI: InChI=1S/C23H29N3OS/c1-15(2)19-14-28-21(24-19)20-11-18-13-25(12-17-8-5-4-7-16(17)3)22(27)23(18)9-6-10-26(20)23/h4-5,7-8,14-15,18,20H,6,9-13H2,1-3H3/t18-,20-,23-/m0/s1
• InChIKey: NSMOHSPTSIUGFI-LEDOBFOHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3422258
• LogD (pH = 7.4): 3.9064093
• Log P: 4.177675
• Molar Refractivity: 112.8605 cm^3
• Polarizability: 43.861935 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.88
• LOG S: -4.21
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3