(3aR,6aR)-2-(5-acetylpyridin-2-yl)-5-(pyrimidin-2-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 855592
• Molecular Formular: C18H19N5O3
• Molecular Mass: 353.37516
• Monoisotopic Mass: 353.14878949
• SMILES: [C@]12([C@@H](CN(C1)c1ncccn1)CN(C2)c1ncc(C(=O)C)cc1)C(=O)O
• Canonical SMILES: OC(=O)[C@]12CN(C[C@@H]2CN(C1)c1ncccn1)c1ccc(cn1)C(=O)C
• InChI: InChI=1S/C18H19N5O3/c1-12(24)13-3-4-15(21-7-13)22-8-14-9-23(17-19-5-2-6-20-17)11-18(14,10-22)16(25)26/h2-7,14H,8-11H2,1H3,(H,25,26)/t14-,18-/m1/s1
• InChIKey: RKNDHZYIHOQOMZ-RDTXWAMCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8637047
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -1.0265138
• LogD (pH = 7.4): -2.3903513
• Log P: -0.6345995
• Molar Refractivity: 95.8244 cm^3
• Polarizability: 35.26119 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: 1.28
• LOG S: -2.48
• Polar Surface Area: 99.52 Å^2
• Rotatable Bonds: 4