(3aS,6aS)-2-[3-(3,4-dimethyl-1H-pyrazol-5-yl)propanoyl]-5-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 755496
• Molecular Formular: C16H24N4O3
• Molecular Mass: 320.38676
• Monoisotopic Mass: 320.18484065
• SMILES: [C@@]12([C@H](CN(C1)C(=O)CCc1c(c(n[nH]1)C)C)CN(C2)C)C(=O)O
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CN(C2)C(=O)CCc1[nH]nc(c1C)C)C(=O)O
• InChI: InChI=1S/C16H24N4O3/c1-10-11(2)17-18-13(10)4-5-14(21)20-7-12-6-19(3)8-16(12,9-20)15(22)23/h12H,4-9H2,1-3H3,(H,17,18)(H,22,23)/t12-,16-/m0/s1
• InChIKey: PPPXUTUQQOLTKN-LRDDRELGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-[3-(3,4-dimethyl-1H-pyrazol-5-yl)propanoyl]-5-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-[3-(4,5-dimethyl-2H-pyrazol-3-yl)propanoyl]-5-methyl-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-[3-(3,4-dimethyl-1H-pyrazol-5-yl)propanoyl]-5-methylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.5339942
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.0681686
• LogD (pH = 7.4): -3.0683033
• Log P: -3.0658092
• Molar Refractivity: 86.6034 cm^3
• Polarizability: 32.761383 Å^3
• Polar Surface Area: 89.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.46
• LOG S: -1.6
• Polar Surface Area: 89.53 Å^2
• Rotatable Bonds: 4