(3aS,6aS)-2-[3-(2-methyl-1H-imidazol-1-yl)propyl]-5-(oxan-4-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 762587
• Molecular Formular: C19H30N4O3
• Molecular Mass: 362.4665
• Monoisotopic Mass: 362.23179084
• SMILES: [C@@]12([C@H](CN(C1)C1CCOCC1)CN(C2)CCCn1c(ncc1)C)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CN(C[C@H]2CN(C1)C1CCOCC1)CCCn1ccnc1C
• InChI: InChI=1S/C19H30N4O3/c1-15-20-5-8-22(15)7-2-6-21-11-16-12-23(17-3-9-26-10-4-17)14-19(16,13-21)18(24)25/h5,8,16-17H,2-4,6-7,9-14H2,1H3,(H,24,25)/t16-,19-/m0/s1
• InChIKey: BJGLTZTVHYROOY-LPHOPBHVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-[3-(2-methyl-1H-imidazol-1-yl)propyl]-5-(oxan-4-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-[3-(2-methylimidazol-1-yl)propyl]-5-(oxan-4-yl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-[3-(2-methyl-1H-imidazol-1-yl)propyl]-5-(tetrahydro-2H-pyran-4-yl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.5661507
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -6.8694835
• LogD (pH = 7.4): -4.527302
• Log P: -3.2543826
• Molar Refractivity: 99.3798 cm^3
• Polarizability: 38.542908 Å^3
• Polar Surface Area: 70.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.23
• LOG S: -5.82
• Polar Surface Area: 70.83 Å^2
• Rotatable Bonds: 6