(3aS,6aS)-2-[3-(benzyloxy)propyl]-5-(dimethylcarbamoyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 520250
• Molecular Formular: C20H29N3O4
• Molecular Mass: 375.46196
• Monoisotopic Mass: 375.21580642
• SMILES: [C@@]12([C@H](CN(C(=O)N(C)C)C1)CN(C2)CCCOCc1ccccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)CCCOCc1ccccc1)C(=O)O)N(C)C
• InChI: InChI=1S/C20H29N3O4/c1-21(2)19(26)23-12-17-11-22(14-20(17,15-23)18(24)25)9-6-10-27-13-16-7-4-3-5-8-16/h3-5,7-8,17H,6,9-15H2,1-2H3,(H,24,25)/t17-,20-/m0/s1
• InChIKey: IFCJTQKRZOKLQW-PXNSSMCTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-[3-(benzyloxy)propyl]-5-(dimethylcarbamoyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-[3-(benzyloxy)propyl]-5-(dimethylcarbamoyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-[3-(benzyloxy)propyl]-5-[(dimethylamino)carbonyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4073675
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.2081816
• LogD (pH = 7.4): -2.2067535
• Log P: -2.2059348
• Molar Refractivity: 102.9205 cm^3
• Polarizability: 39.7457 Å^3
• Polar Surface Area: 73.32 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: 2.33
• LOG S: -3.93
• Polar Surface Area: 73.32 Å^2
• Rotatable Bonds: 7