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

• ChemBase ID: 531195
• Molecular Formular: C20H27N3O3
• Molecular Mass: 357.44668
• Monoisotopic Mass: 357.20524174
• SMILES: [C@]12([C@@H](CN(C1)Cc1[nH]c3c(c1C)cccc3)CN(C2)CCOC)C(=O)O
• Canonical SMILES: COCCN1C[C@H]2[C@@](C1)(CN(C2)Cc1[nH]c2c(c1C)cccc2)C(=O)O
• InChI: InChI=1S/C20H27N3O3/c1-14-16-5-3-4-6-17(16)21-18(14)11-23-10-15-9-22(7-8-26-2)12-20(15,13-23)19(24)25/h3-6,15,21H,7-13H2,1-2H3,(H,24,25)/t15-,20-/m1/s1
• InChIKey: LCUGQHUWBDKOEU-FOIQADDNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8740416
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.258933
• LogD (pH = 7.4): -1.5524163
• Log P: -1.1140397
• Molar Refractivity: 101.319 cm^3
• Polarizability: 40.34692 Å^3
• Polar Surface Area: 68.8 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: 1.81
• LOG S: -5.42
• Polar Surface Area: 68.8 Å^2
• Rotatable Bonds: 6