(4aS,7aR)-1-(3-methyl-1H-pyrazole-5-carbonyl)-4-(pyridin-3-ylmethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 501399
• Molecular Formular: C17H21N5O3S
• Molecular Mass: 375.44534
• Monoisotopic Mass: 375.13651056
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3[nH]nc(c3)C)CCN([C@@H]2C1)Cc1cnccc1
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1cccnc1
• InChI: InChI=1S/C17H21N5O3S/c1-12-7-14(20-19-12)17(23)22-6-5-21(9-13-3-2-4-18-8-13)15-10-26(24,25)11-16(15)22/h2-4,7-8,15-16H,5-6,9-11H2,1H3,(H,19,20)/t15-,16+/m1/s1
• InChIKey: TWNAYTCRCVNATB-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.840063
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.2736758
• LogD (pH = 7.4): -1.2413788
• Log P: -1.2393953
• Molar Refractivity: 96.5342 cm^3
• Polarizability: 37.631477 Å^3
• Polar Surface Area: 99.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.82
• LOG S: -0.39
• Polar Surface Area: 99.26 Å^2
• Rotatable Bonds: 3