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

• ChemBase ID: 703224
• Molecular Formular: C18H28N4O3
• Molecular Mass: 348.43992
• Monoisotopic Mass: 348.21614078
• SMILES: [C@@]12([C@H](CN(C1)C1CCOCC1)CN(C2)CCCn1cncc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CN(C[C@H]2CN(C1)C1CCOCC1)CCCn1cncc1
• InChI: InChI=1S/C18H28N4O3/c23-17(24)18-12-21(6-1-5-20-7-4-19-14-20)10-15(18)11-22(13-18)16-2-8-25-9-3-16/h4,7,14-16H,1-3,5-6,8-13H2,(H,23,24)/t15-,18-/m0/s1
• InChIKey: CSFWIOWHLYUKGA-YJBOKZPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-[3-(1H-imidazol-1-yl)propyl]-5-(oxan-4-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-[3-(imidazol-1-yl)propyl]-5-(oxan-4-yl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-[3-(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: 2.634183
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -6.5380816
• LogD (pH = 7.4): -4.5692687
• Log P: -3.3775153
• Molar Refractivity: 94.9391 cm^3
• Polarizability: 36.78277 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: 1.8
• LOG S: -5.35
• Polar Surface Area: 70.83 Å^2
• Rotatable Bonds: 6