(3aR,6aS)-2-ethyl-5-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 416558
• Molecular Formular: C16H22N4O4
• Molecular Mass: 334.37028
• Monoisotopic Mass: 334.1641052
• SMILES: [C@]12([C@H](C(=O)N(C2)CC)CN(C(=O)c2n(nc(c2)C)CC)C1)C(=O)O
• Canonical SMILES: CCN1C[C@@]2([C@H](C1=O)CN(C2)C(=O)c1cc(nn1CC)C)C(=O)O
• InChI: InChI=1S/C16H22N4O4/c1-4-18-8-16(15(23)24)9-19(7-11(16)13(18)21)14(22)12-6-10(3)17-20(12)5-2/h6,11H,4-5,7-9H2,1-3H3,(H,23,24)/t11-,16+/m0/s1
• InChIKey: ODXXRIHPLQXMNC-MEDUHNTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9244454
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.5275457
• LogD (pH = 7.4): -4.1430206
• Log P: -0.9385834
• Molar Refractivity: 97.1422 cm^3
• Polarizability: 32.318947 Å^3
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.92
• LOG S: -2.16
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 4