(3aR,6aR)-2-[(5-chlorofuran-2-yl)methyl]-5-cyclopentyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 411318
• Molecular Formular: C17H23ClN2O3
• Molecular Mass: 338.82912
• Monoisotopic Mass: 338.13972029
• SMILES: [C@]12([C@@H](CN(C1)C1CCCC1)CN(C2)Cc1oc(cc1)Cl)C(=O)O
• Canonical SMILES: Clc1ccc(o1)CN1C[C@H]2[C@@](C1)(CN(C2)C1CCCC1)C(=O)O
• InChI: InChI=1S/C17H23ClN2O3/c18-15-6-5-14(23-15)9-19-7-12-8-20(13-3-1-2-4-13)11-17(12,10-19)16(21)22/h5-6,12-13H,1-4,7-11H2,(H,21,22)/t12-,17-/m1/s1
• InChIKey: JNUDRBQSMHWDHW-SJKOYZFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-[(5-chlorofuran-2-yl)methyl]-5-cyclopentyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aR)-2-[(5-chlorofuran-2-yl)methyl]-5-cyclopentyl-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aR*)-2-[(5-chloro-2-furyl)methyl]-5-cyclopentylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9501514
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0102527
• LogD (pH = 7.4): -0.8975178
• Log P: -0.82786894
• Molar Refractivity: 87.8803 cm^3
• Polarizability: 34.505512 Å^3
• Polar Surface Area: 56.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.08
• LOG S: -6.37
• Polar Surface Area: 56.92 Å^2
• Rotatable Bonds: 4