(4aR,7aS)-1-(2-methoxyacetyl)-4-(3-propyl-1H-pyrazole-5-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 706153
• Molecular Formular: C16H24N4O5S
• Molecular Mass: 384.45056
• Monoisotopic Mass: 384.14674089
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3[nH]nc(c3)CCC)CCN([C@@H]2C1)C(=O)COC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)COC
• InChI: InChI=1S/C16H24N4O5S/c1-3-4-11-7-12(18-17-11)16(22)20-6-5-19(15(21)8-25-2)13-9-26(23,24)10-14(13)20/h7,13-14H,3-6,8-10H2,1-2H3,(H,17,18)/t13-,14+/m1/s1
• InChIKey: LOSWQVFHEKOCQO-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-(2-methoxyacetyl)-4-(3-propyl-1H-pyrazole-5-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-(2-methoxyacetyl)-4-(5-propyl-2H-pyrazole-3-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aR*,7aS*)-1-(methoxyacetyl)-4-[(3-propyl-1H-pyrazol-5-yl)carbonyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.761382
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.5484625
• LogD (pH = 7.4): -1.5501596
• Log P: -1.5483186
• Molar Refractivity: 94.031 cm^3
• Polarizability: 36.792824 Å^3
• Polar Surface Area: 112.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.65
• LOG S: -1.9
• Polar Surface Area: 112.67 Å^2
• Rotatable Bonds: 5