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

• ChemBase ID: 735691
• Molecular Formular: C19H25N3O3
• Molecular Mass: 343.4201
• Monoisotopic Mass: 343.18959168
• SMILES: [C@]12([C@@H](CN(C1)Cc1n(c3c(c1)cccc3)C)CN(C2)CCO)C(=O)O
• Canonical SMILES: OCCN1C[C@H]2[C@@](C1)(CN(C2)Cc1cc2c(n1C)cccc2)C(=O)O
• InChI: InChI=1S/C19H25N3O3/c1-20-16(8-14-4-2-3-5-17(14)20)11-22-10-15-9-21(6-7-23)12-19(15,13-22)18(24)25/h2-5,8,15,23H,6-7,9-13H2,1H3,(H,24,25)/t15-,19-/m1/s1
• InChIKey: MUGHPOWOVNXZER-DNVCBOLYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.09877
• LogD (pH = 7.4): -2.4225354
• Log P: -2.0469759
• Molar Refractivity: 96.4233 cm^3
• Polarizability: 38.42745 Å^3
• Polar Surface Area: 68.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 2.808432

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.74
• LOG S: -5.26
• Polar Surface Area: 68.94 Å^2
• Rotatable Bonds: 5