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

• ChemBase ID: 710733
• Molecular Formular: C19H25N3O3
• Molecular Mass: 343.4201
• Monoisotopic Mass: 343.18959168
• SMILES: [C@]12([C@@H](CN(C1)Cc1cc3c([nH]cc3)cc1)CN(C2)CCOC)C(=O)O
• Canonical SMILES: COCCN1C[C@H]2[C@@](C1)(CN(C2)Cc1ccc2c(c1)cc[nH]2)C(=O)O
• InChI: InChI=1S/C19H25N3O3/c1-25-7-6-21-10-16-11-22(13-19(16,12-21)18(23)24)9-14-2-3-17-15(8-14)4-5-20-17/h2-5,8,16,20H,6-7,9-13H2,1H3,(H,23,24)/t16-,19-/m1/s1
• InChIKey: CDRQRUQEVLHGSV-VQIMIIECSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.808721
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.7575676
• LogD (pH = 7.4): -2.0332086
• Log P: -1.5480546
• Molar Refractivity: 96.4003 cm^3
• Polarizability: 38.580692 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: 1.35
• LOG S: -4.93
• Polar Surface Area: 68.8 Å^2
• Rotatable Bonds: 6