(3aS,7aR)-5-methyl-2-(2-methyl-1H-pyrrole-3-carbonyl)-octahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid

• ChemBase ID: 687812
• Molecular Formular: C15H21N3O3
• Molecular Mass: 291.34554
• Monoisotopic Mass: 291.15829155
• SMILES: [C@]12(CN(C(=O)c3c([nH]cc3)C)C[C@@H]1CCN(C2)C)C(=O)O
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)C(=O)c1cc[nH]c1C)C(=O)O
• InChI: InChI=1S/C15H21N3O3/c1-10-12(3-5-16-10)13(19)18-7-11-4-6-17(2)8-15(11,9-18)14(20)21/h3,5,11,16H,4,6-9H2,1-2H3,(H,20,21)/t11-,15-/m0/s1
• InChIKey: YWCMWNBZZYAWTR-NHYWBVRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,7aR)-5-methyl-2-(2-methyl-1H-pyrrole-3-carbonyl)-octahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid
• IUPAC Traditional name: (3aS,7aR)-5-methyl-2-(2-methyl-1H-pyrrole-3-carbonyl)-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
• Synonyms: (3aS*,7aR*)-5-methyl-2-[(2-methyl-1H-pyrrol-3-yl)carbonyl]octahydro-3aH-pyrrolo[3,4-c]pyridine-3a-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4272177
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.5218935
• LogD (pH = 7.4): -2.5242603
• Log P: -2.5199692
• Molar Refractivity: 79.2077 cm^3
• Polarizability: 29.835352 Å^3
• Polar Surface Area: 76.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.39
• LOG S: -2.3
• Polar Surface Area: 76.64 Å^2
• Rotatable Bonds: 2