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

• ChemBase ID: 598266
• Molecular Formular: C17H21N3O4S
• Molecular Mass: 363.43134
• Monoisotopic Mass: 363.12527717
• SMILES: [C@]12([C@@H](CN(S(=O)(=O)C)C1)CN(C2)Cc1c2c([nH]cc2)ccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@]12CN(C[C@@H]2CN(C1)S(=O)(=O)C)Cc1cccc2c1cc[nH]2
• InChI: InChI=1S/C17H21N3O4S/c1-25(23,24)20-9-13-8-19(10-17(13,11-20)16(21)22)7-12-3-2-4-15-14(12)5-6-18-15/h2-6,13,18H,7-11H2,1H3,(H,21,22)/t13-,17-/m1/s1
• InChIKey: CXDUOCXGNJOVGE-CXAGYDPISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1979878
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.7397819
• LogD (pH = 7.4): -2.7423282
• Log P: -2.7386758
• Molar Refractivity: 93.229 cm^3
• Polarizability: 38.004356 Å^3
• Polar Surface Area: 93.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.11
• LOG S: -4.87
• Polar Surface Area: 93.71 Å^2
• Rotatable Bonds: 3