2-[(4aR,7aS)-6,6-dioxo-4-[(1-propyl-1H-imidazol-2-yl)methyl]-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]-N,N-dimethylacetamide

• ChemBase ID: 762601
• Molecular Formular: C17H29N5O3S
• Molecular Mass: 383.50886
• Monoisotopic Mass: 383.19911081
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3n(ccn3)CCC)CCN2CC(=O)N(C)C)C1
• Canonical SMILES: CCCn1ccnc1CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC(=O)N(C)C
• InChI: InChI=1S/C17H29N5O3S/c1-4-6-20-7-5-18-16(20)10-21-8-9-22(11-17(23)19(2)3)15-13-26(24,25)12-14(15)21/h5,7,14-15H,4,6,8-13H2,1-3H3/t14-,15+/m0/s1
• InChIKey: ASYZTKNPTIGDRU-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4aR,7aS)-6,6-dioxo-4-[(1-propyl-1H-imidazol-2-yl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-N,N-dimethylacetamide
• IUPAC Traditional name: 2-[(4aR,7aS)-6,6-dioxo-4-[(1-propylimidazol-2-yl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-N,N-dimethylacetamide
• Synonyms: 2-[(4aR*,7aS*)-6,6-dioxido-4-[(1-propyl-1H-imidazol-2-yl)methyl]hexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-N,N-dimethylacetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.8867022
• LogD (pH = 7.4): -1.3002305
• Log P: -1.2822512
• Molar Refractivity: 99.7443 cm^3
• Polarizability: 39.86277 Å^3
• Polar Surface Area: 78.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.11
• LOG S: -3.21
• Polar Surface Area: 78.75 Å^2
• Rotatable Bonds: 6