(3aS,6aS)-2-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 502179
• Molecular Formular: C14H15N5O3
• Molecular Mass: 301.3006
• Monoisotopic Mass: 301.11748937
• SMILES: c1(nn2c(c1)nccc2)C(=O)N1C[C@@]2([C@H](C1)CNC2)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CNC[C@H]2CN(C1)C(=O)c1nn2c(c1)nccc2
• InChI: InChI=1S/C14H15N5O3/c20-12(10-4-11-16-2-1-3-19(11)17-10)18-6-9-5-15-7-14(9,8-18)13(21)22/h1-4,9,15H,5-8H2,(H,21,22)/t9-,14-/m0/s1
• InChIKey: VDVROKWVFKWLEI-XPTSAGLGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-(pyrazolo[1,5-a]pyrimidin-2-ylcarbonyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.5834925
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.2612908
• LogD (pH = 7.4): -3.2609358
• Log P: -3.2608976
• Molar Refractivity: 86.6483 cm^3
• Polarizability: 28.817879 Å^3
• Polar Surface Area: 99.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -2.05
• LOG S: -0.96
• Polar Surface Area: 99.83 Å^2
• Rotatable Bonds: 2