methyl 3-[(3aR,6aS)-octahydropyrrolo[3,4-c]pyrrole-2-carbonyl]-5-(cyclobutylmethoxy)benzoate

• ChemBase ID: 768604
• Molecular Formular: C20H26N2O4
• Molecular Mass: 358.43144
• Monoisotopic Mass: 358.18925732
• SMILES: N1(C(=O)c2cc(C(=O)OC)cc(c2)OCC2CCC2)C[C@@H]2[C@H](C1)CNC2
• Canonical SMILES: COC(=O)c1cc(OCC2CCC2)cc(c1)C(=O)N1C[C@@H]2[C@H](C1)CNC2
• InChI: InChI=1S/C20H26N2O4/c1-25-20(24)15-5-14(6-18(7-15)26-12-13-3-2-4-13)19(23)22-10-16-8-21-9-17(16)11-22/h5-7,13,16-17,21H,2-4,8-12H2,1H3/t16-,17+
• InChIKey: SDBASCLQEBKALE-CALCHBBNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(3aR,6aS)-octahydropyrrolo[3,4-c]pyrrole-2-carbonyl]-5-(cyclobutylmethoxy)benzoate
• IUPAC Traditional name: methyl 3-[(3aR,6aS)-hexahydro-1H-pyrrolo[3,4-c]pyrrole-2-carbonyl]-5-(cyclobutylmethoxy)benzoate
• Synonyms: methyl 3-(cyclobutylmethoxy)-5-[(3aR*,6aS*)-hexahydropyrrolo[3,4-c]pyrrol-2(1H)-ylcarbonyl]benzoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7084299
• LogD (pH = 7.4): -1.5967634
• Log P: 1.5319649
• Molar Refractivity: 98.2761 cm^3
• Polarizability: 37.871662 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.25
• LOG S: -3.73
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6