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

• ChemBase ID: 651314
• Molecular Formular: C22H31N3O3
• Molecular Mass: 385.49984
• Monoisotopic Mass: 385.23654187
• SMILES: [C@@]12([C@H](CN(C1)C(=O)CN1c3c(CC1)cccc3)CN(C2)CCCCC)C(=O)O
• Canonical SMILES: CCCCCN1C[C@@H]2[C@](C1)(CN(C2)C(=O)CN1CCc2c1cccc2)C(=O)O
• InChI: InChI=1S/C22H31N3O3/c1-2-3-6-10-23-12-18-13-25(16-22(18,15-23)21(27)28)20(26)14-24-11-9-17-7-4-5-8-19(17)24/h4-5,7-8,18H,2-3,6,9-16H2,1H3,(H,27,28)/t18-,22-/m0/s1
• InChIKey: KHEJPMCXIQDAIN-AVRDEDQJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-[2-(2,3-dihydro-1H-indol-1-yl)acetyl]-5-pentyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-[2-(2,3-dihydroindol-1-yl)acetyl]-5-pentyl-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-(2,3-dihydro-1H-indol-1-ylacetyl)-5-pentylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5208237
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.46949226
• LogD (pH = 7.4): -0.46640262
• Log P: -0.46609467
• Molar Refractivity: 109.6406 cm^3
• Polarizability: 41.91992 Å^3
• Polar Surface Area: 64.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.38
• LOG S: -4.9
• Polar Surface Area: 64.09 Å^2
• Rotatable Bonds: 7