(3aR,6aR)-2-acetyl-5-[(5,8-dimethyl-4-oxo-1,4-dihydroquinolin-2-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 506086
• Molecular Formular: C21H25N3O4
• Molecular Mass: 383.4409
• Monoisotopic Mass: 383.1845063
• SMILES: [C@]12([C@@H](CN(C1)C(=O)C)CN(C2)Cc1[nH]c2c(c(=O)c1)c(ccc2C)C)C(=O)O
• Canonical SMILES: CC(=O)N1C[C@@H]2[C@](C1)(CN(C2)Cc1cc(=O)c2c([nH]1)c(C)ccc2C)C(=O)O
• InChI: InChI=1S/C21H25N3O4/c1-12-4-5-13(2)19-18(12)17(26)6-16(22-19)9-23-7-15-8-24(14(3)25)11-21(15,10-23)20(27)28/h4-6,15H,7-11H2,1-3H3,(H,22,26)(H,27,28)/t15-,21-/m1/s1
• InChIKey: DPEISFKEDSXLGI-QVKFZJNVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-acetyl-5-[(5,8-dimethyl-4-oxo-1,4-dihydroquinolin-2-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aR)-2-acetyl-5-[(5,8-dimethyl-4-oxo-1H-quinolin-2-yl)methyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aR*)-2-acetyl-5-[(5,8-dimethyl-4-oxo-1,4-dihydroquinolin-2-yl)methyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0063252
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.4041709
• LogD (pH = 7.4): -1.4380506
• Log P: -1.4044152
• Molar Refractivity: 108.1315 cm^3
• Polarizability: 39.835777 Å^3
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.41
• LOG S: -4.91
• Polar Surface Area: 93.71 Å^2
• Rotatable Bonds: 3