(3aR,6aR)-2-(2-methoxyethyl)-5-(2-methylquinoline-4-carbonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 617229
• Molecular Formular: C21H25N3O4
• Molecular Mass: 383.4409
• Monoisotopic Mass: 383.1845063
• SMILES: [C@]12([C@@H](CN(C(=O)c3c4c(nc(c3)C)cccc4)C1)CN(C2)CCOC)C(=O)O
• Canonical SMILES: COCCN1C[C@H]2[C@@](C1)(CN(C2)C(=O)c1cc(C)nc2c1cccc2)C(=O)O
• InChI: InChI=1S/C21H25N3O4/c1-14-9-17(16-5-3-4-6-18(16)22-14)19(25)24-11-15-10-23(7-8-28-2)12-21(15,13-24)20(26)27/h3-6,9,15H,7-8,10-13H2,1-2H3,(H,26,27)/t15-,21-/m1/s1
• InChIKey: MUHRFQYRGOJGOL-QVKFZJNVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8145566
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.9687505
• LogD (pH = 7.4): -1.9647187
• Log P: -1.9620069
• Molar Refractivity: 104.1557 cm^3
• Polarizability: 41.23293 Å^3
• Polar Surface Area: 82.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.61
• LOG S: -2.52
• Polar Surface Area: 82.97 Å^2
• Rotatable Bonds: 5