(3aR,6aR)-2-(2-cyclopentylacetyl)-5-(3-methoxypropyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 474843
• Molecular Formular: C18H30N2O4
• Molecular Mass: 338.4418
• Monoisotopic Mass: 338.22055745
• SMILES: [C@]12([C@@H](CN(C1)C(=O)CC1CCCC1)CN(C2)CCCOC)C(=O)O
• Canonical SMILES: COCCCN1C[C@H]2[C@@](C1)(CN(C2)C(=O)CC1CCCC1)C(=O)O
• InChI: InChI=1S/C18H30N2O4/c1-24-8-4-7-19-10-15-11-20(13-18(15,12-19)17(22)23)16(21)9-14-5-2-3-6-14/h14-15H,2-13H2,1H3,(H,22,23)/t15-,18-/m1/s1
• InChIKey: SRSQNIMDKGTADE-CRAIPNDOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-(2-cyclopentylacetyl)-5-(3-methoxypropyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aR)-2-(2-cyclopentylacetyl)-5-(3-methoxypropyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aR*)-2-(cyclopentylacetyl)-5-(3-methoxypropyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5698376
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.1901395
• LogD (pH = 7.4): -2.1871803
• Log P: -2.186533
• Molar Refractivity: 91.0141 cm^3
• Polarizability: 35.669937 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.86
• LOG S: -3.26
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 7