(4aS,7aR)-1-[2-(3-methyl-1H-pyrazol-1-yl)acetyl]-4-(pyridine-2-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 370097
• Molecular Formular: C18H21N5O4S
• Molecular Mass: 403.45544
• Monoisotopic Mass: 403.13142518
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)c3ncccc3)CCN([C@H]2C1)C(=O)Cn1nc(cc1)C
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)c1ccccn1)Cn1ccc(n1)C
• InChI: InChI=1S/C18H21N5O4S/c1-13-5-7-21(20-13)10-17(24)22-8-9-23(16-12-28(26,27)11-15(16)22)18(25)14-4-2-3-6-19-14/h2-7,15-16H,8-12H2,1H3/t15-,16+/m0/s1
• InChIKey: CYJFHIKDUWLHSK-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-1-[2-(3-methyl-1H-pyrazol-1-yl)acetyl]-4-(pyridine-2-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aS,7aR)-1-[2-(3-methylpyrazol-1-yl)acetyl]-4-(pyridine-2-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aS*,7aR*)-1-[(3-methyl-1H-pyrazol-1-yl)acetyl]-4-(pyridin-2-ylcarbonyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.4737747
• LogD (pH = 7.4): -1.4728853
• Log P: -1.4728739
• Molar Refractivity: 110.6582 cm^3
• Polarizability: 39.214764 Å^3
• Polar Surface Area: 105.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -1.24
• LOG S: -2.39
• Polar Surface Area: 105.47 Å^2
• Rotatable Bonds: 3