(3aS,6aS)-2-ethyl-1-oxo-5-[4-(1H-pyrazol-4-yl)butanoyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 785573
• Molecular Formular: C16H22N4O4
• Molecular Mass: 334.37028
• Monoisotopic Mass: 334.1641052
• SMILES: [C@]12([C@H](C(=O)N(C2)CC)CN(C1)C(=O)CCCc1c[nH]nc1)C(=O)O
• Canonical SMILES: CCN1C[C@@]2([C@H](C1=O)CN(C2)C(=O)CCCc1c[nH]nc1)C(=O)O
• InChI: InChI=1S/C16H22N4O4/c1-2-19-9-16(15(23)24)10-20(8-12(16)14(19)22)13(21)5-3-4-11-6-17-18-7-11/h6-7,12H,2-5,8-10H2,1H3,(H,17,18)(H,23,24)/t12-,16+/m0/s1
• InChIKey: ZVTFTHSDZIGWGO-BLLLJJGKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.031481
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.0884478
• LogD (pH = 7.4): -3.746643
• Log P: -0.60113597
• Molar Refractivity: 85.962 cm^3
• Polarizability: 32.666325 Å^3
• Polar Surface Area: 106.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.35
• LOG S: -3.25
• Polar Surface Area: 106.6 Å^2
• Rotatable Bonds: 6