(4aS,7aR)-1-[4-(1H-imidazol-1-yl)butanoyl]-4-(pyridin-3-ylmethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 645751
• Molecular Formular: C19H25N5O3S
• Molecular Mass: 403.4985
• Monoisotopic Mass: 403.16781069
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CCCn3cncc3)CCN([C@@H]2C1)Cc1cnccc1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1cccnc1)CCCn1cncc1
• InChI: InChI=1S/C19H25N5O3S/c25-19(4-2-7-22-8-6-21-15-22)24-10-9-23(12-16-3-1-5-20-11-16)17-13-28(26,27)14-18(17)24/h1,3,5-6,8,11,15,17-18H,2,4,7,9-10,12-14H2/t17-,18+/m1/s1
• InChIKey: HGNWXXKLLUMCKO-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.7242776
• LogD (pH = 7.4): -1.2130032
• Log P: -1.1436702
• Molar Refractivity: 104.5121 cm^3
• Polarizability: 41.58254 Å^3
• Polar Surface Area: 88.4 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: -0.81
• LOG S: -1.46
• Polar Surface Area: 88.4 Å^2
• Rotatable Bonds: 6