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

• ChemBase ID: 577463
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: [C@@]12([C@H](CN(C1)Cc1cc3c(n(cc3)CC)cc1)CN(C2)C)C(=O)O
• Canonical SMILES: CCn1ccc2c1ccc(c2)CN1C[C@H]2[C@@](C1)(CN(C2)C)C(=O)O
• InChI: InChI=1S/C19H25N3O2/c1-3-22-7-6-15-8-14(4-5-17(15)22)9-21-11-16-10-20(2)12-19(16,13-21)18(23)24/h4-8,16H,3,9-13H2,1-2H3,(H,23,24)/t16-,19-/m0/s1
• InChIKey: QCLJTGXQHHFZDC-LPHOPBHVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-[(1-ethyl-1H-indol-5-yl)methyl]-5-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-[(1-ethylindol-5-yl)methyl]-5-methyl-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-[(1-ethyl-1H-indol-5-yl)methyl]-5-methylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8254693
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.18582
• LogD (pH = 7.4): -1.4483275
• Log P: -0.92165244
• Molar Refractivity: 95.0021 cm^3
• Polarizability: 37.819347 Å^3
• Polar Surface Area: 48.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.54
• LOG S: -5.83
• Polar Surface Area: 48.71 Å^2
• Rotatable Bonds: 4