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

• ChemBase ID: 510973
• Molecular Formular: C18H26N2O3
• Molecular Mass: 318.41064
• Monoisotopic Mass: 318.1943427
• SMILES: [C@]12([C@@H](CN(C1)Cc1ccc(cc1)C)CN(C2)CCOC)C(=O)O
• Canonical SMILES: COCCN1C[C@H]2[C@@](C1)(CN(C2)Cc1ccc(cc1)C)C(=O)O
• InChI: InChI=1S/C18H26N2O3/c1-14-3-5-15(6-4-14)9-20-11-16-10-19(7-8-23-2)12-18(16,13-20)17(21)22/h3-6,16H,7-13H2,1-2H3,(H,21,22)/t16-,18-/m1/s1
• InChIKey: QRZZEUCSVJKYEX-SJLPKXTDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-(2-methoxyethyl)-5-[(4-methylphenyl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-(2-methoxyethyl)-5-[(4-methylphenyl)methyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-(2-methoxyethyl)-5-(4-methylbenzyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.7595563
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.3314686
• LogD (pH = 7.4): -1.6100776
• Log P: -1.13359
• Molar Refractivity: 90.355 cm^3
• Polarizability: 35.145184 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.89
• LOG S: -5.21
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 6