(3aS,6aS)-2-methyl-5-[2-(phenylformamido)acetyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 566747
• Molecular Formular: C17H21N3O4
• Molecular Mass: 331.36634
• Monoisotopic Mass: 331.15320617
• SMILES: [C@@]12([C@H](CN(C1)C(=O)CNC(=O)c1ccccc1)CN(C2)C)C(=O)O
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CN(C2)C(=O)CNC(=O)c1ccccc1)C(=O)O
• InChI: InChI=1S/C17H21N3O4/c1-19-8-13-9-20(11-17(13,10-19)16(23)24)14(21)7-18-15(22)12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3,(H,18,22)(H,23,24)/t13-,17-/m0/s1
• InChIKey: CHKSLKMPSWUJKO-GUYCJALGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-methyl-5-[2-(phenylformamido)acetyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-methyl-5-[2-(phenylformamido)acetyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-[(benzoylamino)acetyl]-5-methylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9594488
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.3087368
• LogD (pH = 7.4): -3.3114064
• Log P: -3.3081305
• Molar Refractivity: 87.4029 cm^3
• Polarizability: 33.42493 Å^3
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.5
• LOG S: -2.5
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 4