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

• ChemBase ID: 767682
• Molecular Formular: C13H17N3O3S
• Molecular Mass: 295.35738
• Monoisotopic Mass: 295.09906242
• SMILES: [C@]12(CN(C(=O)c3sncc3)C[C@@H]1CCN(C2)C)C(=O)O
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)C(=O)c1ccns1)C(=O)O
• InChI: InChI=1S/C13H17N3O3S/c1-15-5-3-9-6-16(8-13(9,7-15)12(18)19)11(17)10-2-4-14-20-10/h2,4,9H,3,5-8H2,1H3,(H,18,19)/t9-,13-/m0/s1
• InChIKey: ISFVHBFFLUBYSD-ZANVPECISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0749385
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.6983132
• LogD (pH = 7.4): -2.7039144
• Log P: -2.6975744
• Molar Refractivity: 75.0243 cm^3
• Polarizability: 28.251303 Å^3
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.79
• LOG S: -1.99
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 2