(4aS,7aR)-1-(5-fluoro-2-methylbenzoyl)-4-(pyrimidin-2-yl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 536761
• Molecular Formular: C18H19FN4O3S
• Molecular Mass: 390.4318632
• Monoisotopic Mass: 390.11618971
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(ccc(c3)F)C)CCN([C@@H]2C1)c1ncccn1
• Canonical SMILES: Fc1ccc(c(c1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)c1ncccn1)C
• InChI: InChI=1S/C18H19FN4O3S/c1-12-3-4-13(19)9-14(12)17(24)22-7-8-23(18-20-5-2-6-21-18)16-11-27(25,26)10-15(16)22/h2-6,9,15-16H,7-8,10-11H2,1H3/t15-,16+/m0/s1
• InChIKey: UDLBNZIOBKMELJ-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-1-(5-fluoro-2-methylbenzoyl)-4-(pyrimidin-2-yl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aS,7aR)-1-(5-fluoro-2-methylbenzoyl)-4-(pyrimidin-2-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aS*,7aR*)-1-(5-fluoro-2-methylbenzoyl)-4-pyrimidin-2-yloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.1989518
• LogD (pH = 7.4): 1.2007451
• Log P: 1.200768
• Molar Refractivity: 98.2885 cm^3
• Polarizability: 37.42365 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.14
• LOG S: -3.02
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 2