(4aR,7aS)-N,N-dimethyl-4-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazine-1-carboxamide

• ChemBase ID: 676417
• Molecular Formular: C17H29N5O3S
• Molecular Mass: 383.50886
• Monoisotopic Mass: 383.19911081
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)N(C)C)CCN([C@H]2C1)Cc1c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)N(C)C
• InChI: InChI=1S/C17H29N5O3S/c1-5-6-22-13(2)14(9-18-22)10-20-7-8-21(17(23)19(3)4)16-12-26(24,25)11-15(16)20/h9,15-16H,5-8,10-12H2,1-4H3/t15-,16+/m0/s1
• InChIKey: BZXBIZDAPKPJRR-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-N,N-dimethyl-4-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• IUPAC Traditional name: (4aR,7aS)-N,N-dimethyl-4-[(5-methyl-1-propylpyrazol-4-yl)methyl]-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• Synonyms: (4aR*,7aS*)-N,N-dimethyl-4-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]hexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.6524146
• LogD (pH = 7.4): -0.6114423
• Log P: -0.6108942
• Molar Refractivity: 111.66 cm^3
• Polarizability: 39.402225 Å^3
• Polar Surface Area: 78.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.52
• LOG S: -2.44
• Polar Surface Area: 78.75 Å^2
• Rotatable Bonds: 4