(4aR,7aS)-1-butyl-4-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 718923
• Molecular Formular: C20H28N4O2S
• Molecular Mass: 388.52692
• Monoisotopic Mass: 388.19329716
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1ccc(n2nccc2)cc1)CCCC
• Canonical SMILES: CCCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C20H28N4O2S/c1-2-3-10-22-12-13-23(20-16-27(25,26)15-19(20)22)14-17-5-7-18(8-6-17)24-11-4-9-21-24/h4-9,11,19-20H,2-3,10,12-16H2,1H3/t19-,20+/m1/s1
• InChIKey: AVUILLORCWXCNW-UXHICEINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-butyl-4-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-butyl-4-{[4-(pyrazol-1-yl)phenyl]methyl}-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aR*,7aS*)-1-butyl-4-[4-(1H-pyrazol-1-yl)benzyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.56906354
• LogD (pH = 7.4): 1.8397465
• Log P: 1.9513706
• Molar Refractivity: 107.8283 cm^3
• Polarizability: 43.42701 Å^3
• Polar Surface Area: 58.44 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: 1.84
• LOG S: -2.6
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 6