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

• ChemBase ID: 706846
• Molecular Formular: C18H18N4O4S
• Molecular Mass: 386.42492
• Monoisotopic Mass: 386.10487608
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)C)[C@H](N[C@]2(C(=O)OC)Cc1ccccc1)c1nnsc1
• Canonical SMILES: COC(=O)[C@]1(Cc2ccccc2)N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1csnn1
• InChI: InChI=1S/C18H18N4O4S/c1-22-15(23)12-13(16(22)24)18(17(25)26-2,8-10-6-4-3-5-7-10)19-14(12)11-9-27-21-20-11/h3-7,9,12-14,19H,8H2,1-2H3/t12-,13-,14-,18-/m1/s1
• InChIKey: QACGYLGOFBOKDG-UHQDVWGKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.533679
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.1082544
• LogD (pH = 7.4): 1.1301882
• Log P: 1.1304753
• Molar Refractivity: 96.1123 cm^3
• Polarizability: 37.491673 Å^3
• Polar Surface Area: 101.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.11
• LOG S: -3.42
• Polar Surface Area: 101.49 Å^2
• Rotatable Bonds: 5