methyl (1R,3S,3aR,6aS)-1,5-dimethyl-4,6-dioxo-3-(2-phenyl-1,3-thiazol-4-yl)-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate

• ChemBase ID: 865784
• Molecular Formular: C19H19N3O4S
• Molecular Mass: 385.43686
• Monoisotopic Mass: 385.1096271
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)C)[C@H](N[C@]2(C(=O)OC)C)c1nc(sc1)c1ccccc1
• Canonical SMILES: COC(=O)[C@]1(C)N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1csc(n1)c1ccccc1
• InChI: InChI=1S/C19H19N3O4S/c1-19(18(25)26-3)13-12(16(23)22(2)17(13)24)14(21-19)11-9-27-15(20-11)10-7-5-4-6-8-10/h4-9,12-14,21H,1-3H3/t12-,13-,14-,19-/m1/s1
• InChIKey: PDAATIRPVVRSPQ-QGDIXAPHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (1R,3S,3aR,6aS)-1,5-dimethyl-4,6-dioxo-3-(2-phenyl-1,3-thiazol-4-yl)-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• IUPAC Traditional name: methyl (1R,3S,3aR,6aS)-1,5-dimethyl-4,6-dioxo-3-(2-phenyl-1,3-thiazol-4-yl)-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• Synonyms: methyl (1R*,3S*,3aR*,6aS*)-1,5-dimethyl-4,6-dioxo-3-(2-phenyl-1,3-thiazol-4-yl)octahydropyrrolo[3,4-c]pyrrole-1-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.729725
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4909642
• LogD (pH = 7.4): 1.5678996
• Log P: 1.5689743
• Molar Refractivity: 107.5053 cm^3
• Polarizability: 38.953312 Å^3
• Polar Surface Area: 88.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.45
• LOG S: -3.25
• Polar Surface Area: 88.6 Å^2
• Rotatable Bonds: 4