(3aS,6aS)-2-[2-(pyridin-2-yl)acetyl]-5-(pyrimidin-2-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 356311
• Molecular Formular: C18H19N5O3
• Molecular Mass: 353.37516
• Monoisotopic Mass: 353.14878949
• SMILES: [C@]12([C@@H](CN(C1)c1ncccn1)CN(C2)C(=O)Cc1ncccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)c1ncccn1)C(=O)O)Cc1ccccn1
• InChI: InChI=1S/C18H19N5O3/c24-15(8-14-4-1-2-5-19-14)22-9-13-10-23(17-20-6-3-7-21-17)12-18(13,11-22)16(25)26/h1-7,13H,8-12H2,(H,25,26)/t13-,18-/m1/s1
• InChIKey: LJKJZIWJYVJBHB-FZKQIMNGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-[2-(pyridin-2-yl)acetyl]-5-(pyrimidin-2-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-[2-(pyridin-2-yl)acetyl]-5-(pyrimidin-2-yl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-(pyridin-2-ylacetyl)-5-pyrimidin-2-ylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.735844
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.5679101
• LogD (pH = 7.4): -3.0074418
• Log P: -0.74894845
• Molar Refractivity: 93.2307 cm^3
• Polarizability: 35.274822 Å^3
• Polar Surface Area: 99.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.23
• LOG S: -1.53
• Polar Surface Area: 99.52 Å^2
• Rotatable Bonds: 4