(4aS,7aR)-1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-4-(pyridin-3-ylmethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 490920
• Molecular Formular: C19H25N5O3S
• Molecular Mass: 403.4985
• Monoisotopic Mass: 403.16781069
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)Cn3nc(cc3C)C)CCN([C@@H]2C1)Cc1cnccc1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1cccnc1)Cn1nc(cc1C)C
• InChI: InChI=1S/C19H25N5O3S/c1-14-8-15(2)24(21-14)11-19(25)23-7-6-22(10-16-4-3-5-20-9-16)17-12-28(26,27)13-18(17)23/h3-5,8-9,17-18H,6-7,10-13H2,1-2H3/t17-,18+/m1/s1
• InChIKey: YWCZQWKACAKRDC-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-4-(pyridin-3-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aS,7aR)-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-4-(pyridin-3-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aS*,7aR*)-1-[(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-4-(pyridin-3-ylmethyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.0606635
• LogD (pH = 7.4): -1.0163505
• Log P: -1.0157586
• Molar Refractivity: 115.8508 cm^3
• Polarizability: 41.422012 Å^3
• Polar Surface Area: 88.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.1
• LOG S: -2.24
• Polar Surface Area: 88.4 Å^2
• Rotatable Bonds: 4