methyl 3-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrole-1-carbonyl]-5-(cyclobutylmethoxy)benzoate

• ChemBase ID: 649386
• Molecular Formular: C20H26N2O4
• Molecular Mass: 358.43144
• Monoisotopic Mass: 358.18925732
• SMILES: N1(C(=O)c2cc(C(=O)OC)cc(c2)OCC2CCC2)[C@H]2[C@@H](CC1)CNC2
• Canonical SMILES: COC(=O)c1cc(OCC2CCC2)cc(c1)C(=O)N1CC[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C20H26N2O4/c1-25-20(24)16-7-15(8-17(9-16)26-12-13-3-2-4-13)19(23)22-6-5-14-10-21-11-18(14)22/h7-9,13-14,18,21H,2-6,10-12H2,1H3/t14-,18+/m0/s1
• InChIKey: YZNHVNDAUBUYEX-KBXCAEBGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3022407
• LogD (pH = 7.4): -0.91651326
• Log P: 1.931779
• Molar Refractivity: 97.9371 cm^3
• Polarizability: 37.871624 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: 2.26
• LOG S: -3.74
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6