(4aR,7aS)-1-cyclopropanecarbonyl-4-(2-methoxypyrimidine-5-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 735646
• Molecular Formular: C16H20N4O5S
• Molecular Mass: 380.4188
• Monoisotopic Mass: 380.11544076
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(C(=O)c3cnc(nc3)OC)CCN2C(=O)C2CC2)C1
• Canonical SMILES: COc1ncc(cn1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C1CC1
• InChI: InChI=1S/C16H20N4O5S/c1-25-16-17-6-11(7-18-16)15(22)20-5-4-19(14(21)10-2-3-10)12-8-26(23,24)9-13(12)20/h6-7,10,12-13H,2-5,8-9H2,1H3/t12-,13+/m1/s1
• InChIKey: HMJRTYHWKCYNGQ-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -1.4974569
• LogD (pH = 7.4): -1.4974563
• Log P: -1.4974563
• Molar Refractivity: 90.666 cm^3
• Polarizability: 35.71664 Å^3
• Polar Surface Area: 109.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: -2.0
• LOG S: -1.57
• Polar Surface Area: 109.77 Å^2
• Rotatable Bonds: 3