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

• ChemBase ID: 505554
• Molecular Formular: C19H30N4O3
• Molecular Mass: 362.4665
• Monoisotopic Mass: 362.23179084
• SMILES: [C@@]12([C@H](CN(C1)C1CCOCC1)CN(C2)Cc1n(ccn1)CCC)C(=O)O
• Canonical SMILES: CCCn1ccnc1CN1C[C@@H]2[C@](C1)(CN(C2)C1CCOCC1)C(=O)O
• InChI: InChI=1S/C19H30N4O3/c1-2-6-22-7-5-20-17(22)12-21-10-15-11-23(16-3-8-26-9-4-16)14-19(15,13-21)18(24)25/h5,7,15-16H,2-4,6,8-14H2,1H3,(H,24,25)/t15-,19-/m0/s1
• InChIKey: WIWYLASUCKAWPZ-KXBFYZLASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.4991663
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.4340878
• LogD (pH = 7.4): -2.5826705
• Log P: -2.542233
• Molar Refractivity: 99.1969 cm^3
• Polarizability: 38.616104 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: 3.07
• LOG S: -6.54
• Polar Surface Area: 70.83 Å^2
• Rotatable Bonds: 6