(4aR,7aS)-4-(2-methoxypyrimidine-5-carbonyl)-N,N-dimethyl-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazine-1-carboxamide

• ChemBase ID: 822326
• Molecular Formular: C15H21N5O5S
• Molecular Mass: 383.42274
• Monoisotopic Mass: 383.1263398
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)N(C)C)CCN([C@H]2C1)C(=O)c1cnc(nc1)OC
• Canonical SMILES: COc1ncc(cn1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)N(C)C
• InChI: InChI=1S/C15H21N5O5S/c1-18(2)15(22)20-5-4-19(11-8-26(23,24)9-12(11)20)13(21)10-6-16-14(25-3)17-7-10/h6-7,11-12H,4-5,8-9H2,1-3H3/t11-,12+/m0/s1
• InChIKey: QZUBWSSLWFGRSY-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-4-(2-methoxypyrimidine-5-carbonyl)-N,N-dimethyl-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• IUPAC Traditional name: (4aR,7aS)-4-(2-methoxypyrimidine-5-carbonyl)-N,N-dimethyl-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• Synonyms: (4aR*,7aS*)-4-[(2-methoxy-5-pyrimidinyl)carbonyl]-N,N-dimethylhexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -2.1634464
• LogD (pH = 7.4): -2.163446
• Log P: -2.163446
• Molar Refractivity: 91.7369 cm^3
• Polarizability: 35.765823 Å^3
• Polar Surface Area: 113.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: -1.91
• LOG S: -1.67
• Polar Surface Area: 113.01 Å^2
• Rotatable Bonds: 2