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

• ChemBase ID: 487499
• Molecular Formular: C16H15N3O4
• Molecular Mass: 313.308
• Monoisotopic Mass: 313.10625598
• SMILES: [C@]12([C@@H](CN(C(=O)c3[nH]c4c(c3)cccc4)C1)C(=O)NC2)C(=O)O
• Canonical SMILES: O=C(N1C[C@@H]2[C@](C1)(CNC2=O)C(=O)O)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C16H15N3O4/c20-13-10-6-19(8-16(10,7-17-13)15(22)23)14(21)12-5-9-3-1-2-4-11(9)18-12/h1-5,10,18H,6-8H2,(H,17,20)(H,22,23)/t10-,16+/m0/s1
• InChIKey: GPUBVDHVHCEQDJ-MGPLVRAMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aS)-5-(1H-indole-2-carbonyl)-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aS)-5-(1H-indole-2-carbonyl)-1-oxo-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aS*)-5-(1H-indol-2-ylcarbonyl)-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.981956
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.8631586
• LogD (pH = 7.4): -3.5056772
• Log P: -0.33634356
• Molar Refractivity: 80.3399 cm^3
• Polarizability: 31.561417 Å^3
• Polar Surface Area: 102.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -1.7
• LOG S: -1.34
• Polar Surface Area: 102.5 Å^2
• Rotatable Bonds: 2