(3aS,6aS)-2-[(2-aminopyridin-3-yl)methyl]-5-(3-methoxypropanoyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 370803
• Molecular Formular: C17H24N4O4
• Molecular Mass: 348.39686
• Monoisotopic Mass: 348.17975527
• SMILES: [C@@]12([C@H](CN(C1)C(=O)CCOC)CN(C2)Cc1c(nccc1)N)C(=O)O
• Canonical SMILES: COCCC(=O)N1C[C@H]2[C@@](C1)(CN(C2)Cc1cccnc1N)C(=O)O
• InChI: InChI=1S/C17H24N4O4/c1-25-6-4-14(22)21-9-13-8-20(10-17(13,11-21)16(23)24)7-12-3-2-5-19-15(12)18/h2-3,5,13H,4,6-11H2,1H3,(H2,18,19)(H,23,24)/t13-,17-/m0/s1
• InChIKey: GOJQWLKGNVHFPI-GUYCJALGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-[(2-aminopyridin-3-yl)methyl]-5-(3-methoxypropanoyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-[(2-aminopyridin-3-yl)methyl]-5-(3-methoxypropanoyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-[(2-amino-3-pyridinyl)methyl]-5-(3-methoxypropanoyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 6
• H Donor: 2
• Log P: -0.5
• LOG S: -2.62
• Polar Surface Area: 108.99 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 3.1671698
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.7733874
• LogD (pH = 7.4): -3.733807
• Log P: -3.7249138
• Molar Refractivity: 92.5513 cm^3
• Polarizability: 35.215355 Å^3
• Polar Surface Area: 108.99 Å^2
• Rotatable Bonds: 6