(4aS,7aR)-1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-(1H-imidazol-4-ylmethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 320238
• Molecular Formular: C18H28N6O2S
• Molecular Mass: 392.51892
• Monoisotopic Mass: 392.19944517
• SMILES: S1(=O)(=O)C[C@H]2[C@H](N(Cc3nc[nH]c3)CCN2Cc2n[nH]c(c2)C(C)(C)C)C1
• Canonical SMILES: O=S1(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1n[nH]c(c1)C(C)(C)C)Cc1c[nH]cn1
• InChI: InChI=1S/C18H28N6O2S/c1-18(2,3)17-6-13(21-22-17)8-23-4-5-24(9-14-7-19-12-20-14)16-11-27(25,26)10-15(16)23/h6-7,12,15-16H,4-5,8-11H2,1-3H3,(H,19,20)(H,21,22)/t15-,16+/m0/s1
• InChIKey: PIQCZVSWZFHWNW-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-(1H-imidazol-4-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aS,7aR)-1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-(1H-imidazol-4-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aS*,7aR*)-1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-(1H-imidazol-4-ylmethyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.867658
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.59849906
• LogD (pH = 7.4): 0.051421512
• Log P: 0.07984137
• Molar Refractivity: 104.3468 cm^3
• Polarizability: 41.351578 Å^3
• Polar Surface Area: 97.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.64
• LOG S: -1.82
• Polar Surface Area: 97.98 Å^2
• Rotatable Bonds: 5