(3aS,6aS)-5-[(1-ethyl-1H-indol-6-yl)methyl]-1-oxo-2-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 457919
• Molecular Formular: C21H25N3O3
• Molecular Mass: 367.4415
• Monoisotopic Mass: 367.18959168
• SMILES: [C@@]12([C@H](C(=O)N(C1)CC=C)CN(C2)Cc1cc2n(ccc2cc1)CC)C(=O)O
• Canonical SMILES: C=CCN1C[C@@]2([C@H](C1=O)CN(C2)Cc1ccc2c(c1)n(CC)cc2)C(=O)O
• InChI: InChI=1S/C21H25N3O3/c1-3-8-24-14-21(20(26)27)13-22(12-17(21)19(24)25)11-15-5-6-16-7-9-23(4-2)18(16)10-15/h3,5-7,9-10,17H,1,4,8,11-14H2,2H3,(H,26,27)/t17-,21-/m0/s1
• InChIKey: PYUXRDAMQQZZQJ-UWJYYQICSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-5-[(1-ethyl-1H-indol-6-yl)methyl]-1-oxo-2-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-5-[(1-ethylindol-6-yl)methyl]-1-oxo-2-(prop-2-en-1-yl)-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-allyl-5-[(1-ethyl-1H-indol-6-yl)methyl]-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3356616
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8104473
• LogD (pH = 7.4): -0.8098297
• Log P: -0.80877334
• Molar Refractivity: 103.838 cm^3
• Polarizability: 40.9304 Å^3
• Polar Surface Area: 65.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.95
• LOG S: -4.4
• Polar Surface Area: 65.78 Å^2
• Rotatable Bonds: 6