(3aR,6aR)-2-acetyl-5-[(4-acetyl-1-methyl-1H-pyrrol-2-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 821630
• Molecular Formular: C17H23N3O4
• Molecular Mass: 333.38222
• Monoisotopic Mass: 333.16885623
• SMILES: [C@]12([C@@H](CN(C1)C(=O)C)CN(C2)Cc1n(cc(c1)C(=O)C)C)C(=O)O
• Canonical SMILES: CC(=O)N1C[C@@H]2[C@](C1)(CN(C2)Cc1cc(cn1C)C(=O)C)C(=O)O
• InChI: InChI=1S/C17H23N3O4/c1-11(21)13-4-15(18(3)5-13)8-19-6-14-7-20(12(2)22)10-17(14,9-19)16(23)24/h4-5,14H,6-10H2,1-3H3,(H,23,24)/t14-,17-/m1/s1
• InChIKey: LJHHXXRZRHRVJW-RHSMWYFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-acetyl-5-[(4-acetyl-1-methyl-1H-pyrrol-2-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aR)-2-acetyl-5-[(4-acetyl-1-methylpyrrol-2-yl)methyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aR*)-2-acetyl-5-[(4-acetyl-1-methyl-1H-pyrrol-2-yl)methyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1315567
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.539635
• LogD (pH = 7.4): -3.6255333
• Log P: -3.5413468
• Molar Refractivity: 88.4773 cm^3
• Polarizability: 33.798927 Å^3
• Polar Surface Area: 82.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.47
• LOG S: -2.54
• Polar Surface Area: 82.85 Å^2
• Rotatable Bonds: 4