(4aR,7aS)-1-(2-methylpropyl)-4-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 521722
• Molecular Formular: C16H22N6O3S
• Molecular Mass: 378.44928
• Monoisotopic Mass: 378.14740959
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc4n(nnn4)cc3)CCN([C@@H]2C1)CC(C)C
• Canonical SMILES: CC(CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccn2c(c1)nnn2)C
• InChI: InChI=1S/C16H22N6O3S/c1-11(2)8-20-5-6-21(14-10-26(24,25)9-13(14)20)16(23)12-3-4-22-15(7-12)17-18-19-22/h3-4,7,11,13-14H,5-6,8-10H2,1-2H3/t13-,14+/m1/s1
• InChIKey: SWRFOGRWEIQYMN-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-(2-methylpropyl)-4-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-(2-methylpropyl)-4-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: 7-{[(4aS*,7aR*)-4-isobutyl-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}tetrazolo[1,5-a]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -0.33689752
• LogD (pH = 7.4): -0.03339982
• Log P: -0.027761286
• Molar Refractivity: 107.7591 cm^3
• Polarizability: 37.136196 Å^3
• Polar Surface Area: 100.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: -0.79
• LOG S: -2.59
• Polar Surface Area: 100.77 Å^2
• Rotatable Bonds: 3