(4aR,7aS)-N,N-dimethyl-4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazine-1-carboxamide

• ChemBase ID: 521201
• Molecular Formular: C13H22N6O3S
• Molecular Mass: 342.41718
• Monoisotopic Mass: 342.14740959
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)N(C)C)CCN([C@H]2C1)Cc1n(cnn1)C
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1nncn1C)N(C)C
• InChI: InChI=1S/C13H22N6O3S/c1-16(2)13(20)19-5-4-18(6-12-15-14-9-17(12)3)10-7-23(21,22)8-11(10)19/h9-11H,4-8H2,1-3H3/t10-,11+/m0/s1
• InChIKey: RHLCZYZPDHKJJQ-WDEREUQCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-N,N-dimethyl-4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• IUPAC Traditional name: (4aR,7aS)-N,N-dimethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• Synonyms: (4aR*,7aS*)-N,N-dimethyl-4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]hexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -2.9009995
• LogD (pH = 7.4): -2.8997412
• Log P: -2.8997252
• Molar Refractivity: 85.729 cm^3
• Polarizability: 33.16354 Å^3
• Polar Surface Area: 91.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.69
• LOG S: -2.42
• Polar Surface Area: 91.64 Å^2
• Rotatable Bonds: 2