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

• ChemBase ID: 642869
• Molecular Formular: C17H20N4O3
• Molecular Mass: 328.3657
• Monoisotopic Mass: 328.15354052
• SMILES: [C@@]12([C@H](CN(C1)C(=O)Cc1n[nH]c3c1cccc3)CN(C2)C)C(=O)O
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CN(C2)C(=O)Cc1n[nH]c2c1cccc2)C(=O)O
• InChI: InChI=1S/C17H20N4O3/c1-20-7-11-8-21(10-17(11,9-20)16(23)24)15(22)6-14-12-4-2-3-5-13(12)18-19-14/h2-5,11H,6-10H2,1H3,(H,18,19)(H,23,24)/t11-,17-/m0/s1
• InChIKey: BVGKACXCWAIKHR-GTNSWQLSSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.1456537
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.5147285
• LogD (pH = 7.4): -2.51687
• Log P: -2.5137432
• Molar Refractivity: 88.2939 cm^3
• Polarizability: 34.847214 Å^3
• Polar Surface Area: 89.53 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 2
• Log P: 0.31
• LOG S: -3.17
• Polar Surface Area: 89.53 Å^2