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

• ChemBase ID: 500195
• Molecular Formular: C15H20N4O4S
• Molecular Mass: 352.4087
• Monoisotopic Mass: 352.12052614
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3[nH]nc(c3)C)CCN([C@@H]2C1)C(=O)C1CC1
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1[nH]nc(c1)C)C1CC1
• InChI: InChI=1S/C15H20N4O4S/c1-9-6-11(17-16-9)15(21)19-5-4-18(14(20)10-2-3-10)12-7-24(22,23)8-13(12)19/h6,10,12-13H,2-5,7-8H2,1H3,(H,16,17)/t12-,13+/m1/s1
• InChIKey: WNNBFGDKYYYIJW-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.840036
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7396878
• LogD (pH = 7.4): -1.7410427
• Log P: -1.7395054
• Molar Refractivity: 85.7489 cm^3
• Polarizability: 33.516468 Å^3
• Polar Surface Area: 103.44 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: -2.19
• LOG S: -1.21
• Polar Surface Area: 103.44 Å^2
• Rotatable Bonds: 2