(3aS,6aS)-2-(2-methylpropyl)-5-[4-(thiophen-2-yl)butanoyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 681443
• Molecular Formular: C19H28N2O3S
• Molecular Mass: 364.50222
• Monoisotopic Mass: 364.18206377
• SMILES: [C@@]12([C@H](CN(C1)C(=O)CCCc1sccc1)CN(C2)CC(C)C)C(=O)O
• Canonical SMILES: CC(CN1C[C@@H]2[C@](C1)(CN(C2)C(=O)CCCc1cccs1)C(=O)O)C
• InChI: InChI=1S/C19H28N2O3S/c1-14(2)9-20-10-15-11-21(13-19(15,12-20)18(23)24)17(22)7-3-5-16-6-4-8-25-16/h4,6,8,14-15H,3,5,7,9-13H2,1-2H3,(H,23,24)/t15-,19-/m0/s1
• InChIKey: GKXQDZFEMGYKMG-KXBFYZLASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-(2-methylpropyl)-5-[4-(thiophen-2-yl)butanoyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-(2-methylpropyl)-5-[4-(thiophen-2-yl)butanoyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-isobutyl-5-[4-(2-thienyl)butanoyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.038642
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.18788098
• LogD (pH = 7.4): -0.17630744
• Log P: -0.17624453
• Molar Refractivity: 98.6409 cm^3
• Polarizability: 38.41523 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.32
• LOG S: -4.69
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 7