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

• ChemBase ID: 458080
• Molecular Formular: C18H23ClN2O4
• Molecular Mass: 366.83922
• Monoisotopic Mass: 366.13463491
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C1CCCC1)CN(C2)Cc1oc(cc1)Cl)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)Cc1ccc(o1)Cl)C(=O)O)C1CCCC1
• InChI: InChI=1S/C18H23ClN2O4/c19-15-6-5-14(25-15)9-20-7-13-8-21(11-18(13,10-20)17(23)24)16(22)12-3-1-2-4-12/h5-6,12-13H,1-4,7-11H2,(H,23,24)/t13-,18-/m0/s1
• InChIKey: JODDDNTYNAAFNS-UGSOOPFHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6358573
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2604972
• LogD (pH = 7.4): -1.3176252
• Log P: -1.2589985
• Molar Refractivity: 92.3395 cm^3
• Polarizability: 36.084064 Å^3
• Polar Surface Area: 73.99 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: 2.49
• LOG S: -4.0
• Polar Surface Area: 73.99 Å^2
• Rotatable Bonds: 4