(3aS,6aS)-2-cyclopropanecarbonyl-5-(pentylcarbamoyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 511678
• Molecular Formular: C17H27N3O4
• Molecular Mass: 337.41398
• Monoisotopic Mass: 337.20015636
• SMILES: [C@]12([C@@H](CN(C1)C(=O)C1CC1)CN(C2)C(=O)NCCCCC)C(=O)O
• Canonical SMILES: CCCCCNC(=O)N1C[C@H]2[C@@](C1)(CN(C2)C(=O)C1CC1)C(=O)O
• InChI: InChI=1S/C17H27N3O4/c1-2-3-4-7-18-16(24)20-9-13-8-19(14(21)12-5-6-12)10-17(13,11-20)15(22)23/h12-13H,2-11H2,1H3,(H,18,24)(H,22,23)/t13-,17-/m0/s1
• InChIKey: MSDNTHYLAOYAQU-GUYCJALGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-cyclopropanecarbonyl-5-(pentylcarbamoyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-cyclopropanecarbonyl-5-(pentylcarbamoyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-(cyclopropylcarbonyl)-5-[(pentylamino)carbonyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1854024
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.99330616
• LogD (pH = 7.4): -2.7041264
• Log P: 0.3392197
• Molar Refractivity: 87.6473 cm^3
• Polarizability: 34.007053 Å^3
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.24
• LOG S: -3.57
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 6