methyl (3aS,6aS)-2-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylate

• ChemBase ID: 817175
• Molecular Formular: C16H20N4O2S
• Molecular Mass: 332.4206
• Monoisotopic Mass: 332.1306969
• SMILES: [C@@]12([C@H](CN(C1)Cc1n(c3nccs3)ccc1)CNC2)C(=O)OC
• Canonical SMILES: COC(=O)[C@@]12CNC[C@H]2CN(C1)Cc1cccn1c1nccs1
• InChI: InChI=1S/C16H20N4O2S/c1-22-14(21)16-10-17-7-12(16)8-19(11-16)9-13-3-2-5-20(13)15-18-4-6-23-15/h2-6,12,17H,7-11H2,1H3/t12-,16-/m0/s1
• InChIKey: HFIMGHSNQXIGGN-LRDDRELGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (3aS,6aS)-2-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylate
• IUPAC Traditional name: methyl (3aS,6aS)-2-{[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl}-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylate
• Synonyms: methyl (3aS*,6aS*)-2-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.3533971
• LogD (pH = 7.4): -1.6733222
• Log P: 1.1589184
• Molar Refractivity: 98.0563 cm^3
• Polarizability: 34.373657 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.38
• LOG S: -2.64
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5