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

• ChemBase ID: 754240
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: [C@@]12([C@H](CN(C1)Cc1c(OCCn3cncc3)cccc1)CN(C2)C)C(=O)O
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CN(C2)Cc1ccccc1OCCn1cncc1)C(=O)O
• InChI: InChI=1S/C20H26N4O3/c1-22-11-17-12-24(14-20(17,13-22)19(25)26)10-16-4-2-3-5-18(16)27-9-8-23-7-6-21-15-23/h2-7,15,17H,8-14H2,1H3,(H,25,26)/t17-,20-/m0/s1
• InChIKey: YQLFXQRELVKXHI-PXNSSMCTSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.5484133
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -4.2743616
• LogD (pH = 7.4): -2.184831
• Log P: -1.834073
• Molar Refractivity: 102.674 cm^3
• Polarizability: 39.700966 Å^3
• Polar Surface Area: 70.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.17
• LOG S: -4.97
• Polar Surface Area: 70.83 Å^2
• Rotatable Bonds: 7