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

• ChemBase ID: 854063
• Molecular Formular: C23H29N3O2S
• Molecular Mass: 411.56026
• Monoisotopic Mass: 411.19804818
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1nc(cs1)C(C)C)Cc1ccc(cc1)OC)CCC2
• Canonical SMILES: COc1ccc(cc1)CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1scc(n1)C(C)C
• InChI: InChI=1S/C23H29N3O2S/c1-15(2)19-14-29-21(24-19)20-11-17-13-25(12-16-5-7-18(28-3)8-6-16)22(27)23(17)9-4-10-26(20)23/h5-8,14-15,17,20H,4,9-13H2,1-3H3/t17-,20-,23-/m0/s1
• InChIKey: DNIVUFCSMASXFC-NYDSKATKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6814773
• LogD (pH = 7.4): 3.2402644
• Log P: 3.5065823
• Molar Refractivity: 114.2825 cm^3
• Polarizability: 44.61848 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.35
• LOG S: -3.62
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 3