(4aR,7aS)-1-(3-methylbutanoyl)-4-[(1-propyl-1H-imidazol-2-yl)methyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 525135
• Molecular Formular: C18H30N4O3S
• Molecular Mass: 382.5208
• Monoisotopic Mass: 382.20386184
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)CC(C)C)CCN([C@H]2C1)Cc1n(ccn1)CCC
• Canonical SMILES: CCCn1ccnc1CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)CC(C)C
• InChI: InChI=1S/C18H30N4O3S/c1-4-6-20-7-5-19-17(20)11-21-8-9-22(18(23)10-14(2)3)16-13-26(24,25)12-15(16)21/h5,7,14-16H,4,6,8-13H2,1-3H3/t15-,16+/m0/s1
• InChIKey: XVNCOYXSERKPBP-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-(3-methylbutanoyl)-4-[(1-propyl-1H-imidazol-2-yl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-(3-methylbutanoyl)-4-[(1-propylimidazol-2-yl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aR*,7aS*)-1-(3-methylbutanoyl)-4-[(1-propyl-1H-imidazol-2-yl)methyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.28131315
• LogD (pH = 7.4): 0.24135685
• Log P: 0.2583739
• Molar Refractivity: 100.0918 cm^3
• Polarizability: 40.16776 Å^3
• Polar Surface Area: 75.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.8
• LOG S: -3.53
• Polar Surface Area: 75.51 Å^2
• Rotatable Bonds: 6