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

• ChemBase ID: 649900
• Molecular Formular: C18H19N5O3
• Molecular Mass: 353.37516
• Monoisotopic Mass: 353.14878949
• SMILES: [C@@]12([C@H](CN(C(=O)Nc3ccccc3)C1)CN(C2)c1ncccn1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)c1ncccn1)C(=O)O)Nc1ccccc1
• InChI: InChI=1S/C18H19N5O3/c24-15(25)18-11-22(16-19-7-4-8-20-16)9-13(18)10-23(12-18)17(26)21-14-5-2-1-3-6-14/h1-8,13H,9-12H2,(H,21,26)(H,24,25)/t13-,18-/m0/s1
• InChIKey: JBOZZOBTQDFFBR-UGSOOPFHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.943952
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.51991576
• LogD (pH = 7.4): -2.053681
• Log P: 0.72765577
• Molar Refractivity: 96.1695 cm^3
• Polarizability: 35.45005 Å^3
• Polar Surface Area: 98.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.37
• LOG S: -2.95
• Polar Surface Area: 98.66 Å^2
• Rotatable Bonds: 3