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

• ChemBase ID: 596502
• Molecular Formular: C15H22N4O3
• Molecular Mass: 306.36018
• Monoisotopic Mass: 306.16919058
• SMILES: [C@@]12([C@H](C(=O)NC1)CN(C2)Cc1c(n(nc1C)CC)C)C(=O)O
• Canonical SMILES: CCn1nc(c(c1C)CN1C[C@@H]2[C@](C1)(CNC2=O)C(=O)O)C
• InChI: InChI=1S/C15H22N4O3/c1-4-19-10(3)11(9(2)17-19)5-18-6-12-13(20)16-7-15(12,8-18)14(21)22/h12H,4-8H2,1-3H3,(H,16,20)(H,21,22)/t12-,15+/m0/s1
• InChIKey: RNJZESCTMZXJMV-SWLSCSKDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.178283
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.3282938
• LogD (pH = 7.4): -3.3310337
• Log P: -3.3271792
• Molar Refractivity: 92.44 cm^3
• Polarizability: 30.849854 Å^3
• Polar Surface Area: 87.46 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: -0.43
• LOG S: -2.38
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 4