(3aR,6aR)-2-(cyclohexylcarbamoyl)-5-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 550968
• Molecular Formular: C17H27N3O3
• Molecular Mass: 321.41458
• Monoisotopic Mass: 321.20524174
• SMILES: [C@]12([C@@H](CN(C(=O)NC3CCCCC3)C1)CN(C2)CC=C)C(=O)O
• Canonical SMILES: C=CCN1C[C@H]2[C@@](C1)(CN(C2)C(=O)NC1CCCCC1)C(=O)O
• InChI: InChI=1S/C17H27N3O3/c1-2-8-19-9-13-10-20(12-17(13,11-19)15(21)22)16(23)18-14-6-4-3-5-7-14/h2,13-14H,1,3-12H2,(H,18,23)(H,21,22)/t13-,17-/m1/s1
• InChIKey: REBWNWFNXVEHGT-CXAGYDPISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-(cyclohexylcarbamoyl)-5-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aR)-2-(cyclohexylcarbamoyl)-5-(prop-2-en-1-yl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aR*)-2-allyl-5-[(cyclohexylamino)carbonyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4949453
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6367391
• LogD (pH = 7.4): -1.6420627
• Log P: -1.6345632
• Molar Refractivity: 87.6792 cm^3
• Polarizability: 34.01986 Å^3
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.48
• LOG S: -3.66
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 4