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

• ChemBase ID: 755299
• Molecular Formular: C18H22N4O3S
• Molecular Mass: 374.45728
• Monoisotopic Mass: 374.14126158
• SMILES: c1(nn(c(c1)c1sccc1)C)C(=O)N1C[C@@]2([C@H](C1)CCN(C2)C)C(=O)O
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)C(=O)c1nn(c(c1)c1cccs1)C)C(=O)O
• InChI: InChI=1S/C18H22N4O3S/c1-20-6-5-12-9-22(11-18(12,10-20)17(24)25)16(23)13-8-14(21(2)19-13)15-4-3-7-26-15/h3-4,7-8,12H,5-6,9-11H2,1-2H3,(H,24,25)/t12-,18-/m0/s1
• InChIKey: BPCGKKQZTQUVBU-SGTLLEGYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.728349
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6441822
• LogD (pH = 7.4): -1.6446494
• Log P: -1.6402363
• Molar Refractivity: 109.7342 cm^3
• Polarizability: 38.53255 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.1
• LOG S: -3.33
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 3