(3aR,6aS)-5-({4-[2-(dimethylamino)ethoxy]phenyl}methyl)-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 763553
• Molecular Formular: C18H25N3O4
• Molecular Mass: 347.4088
• Monoisotopic Mass: 347.1845063
• SMILES: [C@@]12([C@H](C(=O)NC1)CN(C2)Cc1ccc(cc1)OCCN(C)C)C(=O)O
• Canonical SMILES: CN(CCOc1ccc(cc1)CN1C[C@@H]2[C@](C1)(CNC2=O)C(=O)O)C
• InChI: InChI=1S/C18H25N3O4/c1-20(2)7-8-25-14-5-3-13(4-6-14)9-21-10-15-16(22)19-11-18(15,12-21)17(23)24/h3-6,15H,7-12H2,1-2H3,(H,19,22)(H,23,24)/t15-,18+/m0/s1
• InChIKey: VIVHEHNUKVKLBY-MAUKXSAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aS)-5-({4-[2-(dimethylamino)ethoxy]phenyl}methyl)-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aS)-5-({4-[2-(dimethylamino)ethoxy]phenyl}methyl)-1-oxo-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aS*)-5-{4-[2-(dimethylamino)ethoxy]benzyl}-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.895657
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -5.584573
• LogD (pH = 7.4): -3.868713
• Log P: -2.8170266
• Molar Refractivity: 93.5291 cm^3
• Polarizability: 36.43995 Å^3
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.05
• LOG S: -3.0
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 7