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

• ChemBase ID: 399784
• Molecular Formular: C18H19N5O3
• Molecular Mass: 353.37516
• Monoisotopic Mass: 353.14878949
• SMILES: [C@@]12([C@H](CN(C(=O)c3c(ccnc3)C)C1)CN(C2)c1ncccn1)C(=O)O
• Canonical SMILES: OC(=O)[C@]12CN(C[C@@H]2CN(C1)c1ncccn1)C(=O)c1cnccc1C
• InChI: InChI=1S/C18H19N5O3/c1-12-3-6-19-7-14(12)15(24)22-8-13-9-23(17-20-4-2-5-21-17)11-18(13,10-22)16(25)26/h2-7,13H,8-11H2,1H3,(H,25,26)/t13-,18-/m1/s1
• InChIKey: BFVSWVPFGJFSEV-FZKQIMNGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7499127
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.3145108
• LogD (pH = 7.4): -2.8081346
• Log P: -0.59889185
• Molar Refractivity: 94.5925 cm^3
• Polarizability: 34.995552 Å^3
• Polar Surface Area: 99.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.74
• LOG S: -2.41
• Polar Surface Area: 99.52 Å^2
• Rotatable Bonds: 3