(4aS,7aR)-1-[(1R,5S,6R)-3-azabicyclo[3.1.0]hexane-6-carbonyl]-4-[2-(dimethylamino)acetyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 818167
• Molecular Formular: C16H26N4O4S
• Molecular Mass: 370.46704
• Monoisotopic Mass: 370.16747633
• SMILES: [C@H]1(C(=O)N2[C@@H]3[C@H](N(C(=O)CN(C)C)CC2)CS(=O)(=O)C3)[C@H]2[C@@H]1CNC2
• Canonical SMILES: CN(CC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)[C@@H]1[C@@H]2[C@H]1CNC2)C
• InChI: InChI=1S/C16H26N4O4S/c1-18(2)7-14(21)19-3-4-20(13-9-25(23,24)8-12(13)19)16(22)15-10-5-17-6-11(10)15/h10-13,15,17H,3-9H2,1-2H3/t10-,11+,12-,13+,15+/m1/s1
• InChIKey: BRJPEYZVWNBAKC-JYKNGBAOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-1-[(1R,5S,6R)-3-azabicyclo[3.1.0]hexane-6-carbonyl]-4-[2-(dimethylamino)acetyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aS,7aR)-1-[(1R,5S,6R)-3-azabicyclo[3.1.0]hexane-6-carbonyl]-4-[2-(dimethylamino)acetyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: 2-[(4aR*,7aS*)-4-[(1R*,5S*,6r)-3-azabicyclo[3.1.0]hex-6-ylcarbonyl]-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-N,N-dimethyl-2-oxoethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -7.29071
• LogD (pH = 7.4): -6.373998
• Log P: -3.3568726
• Molar Refractivity: 91.3224 cm^3
• Polarizability: 37.024162 Å^3
• Polar Surface Area: 90.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -2.14
• LOG S: -1.38
• Polar Surface Area: 90.03 Å^2
• Rotatable Bonds: 3