(4aS,7aR)-1-(4-methylpyridine-3-carbonyl)-4-(pyridin-2-ylmethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 519981
• Molecular Formular: C19H22N4O3S
• Molecular Mass: 386.46798
• Monoisotopic Mass: 386.14126158
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(ccnc3)C)CCN([C@@H]2C1)Cc1ncccc1
• Canonical SMILES: Cc1ccncc1C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccccn1
• InChI: InChI=1S/C19H22N4O3S/c1-14-5-7-20-10-16(14)19(24)23-9-8-22(11-15-4-2-3-6-21-15)17-12-27(25,26)13-18(17)23/h2-7,10,17-18H,8-9,11-13H2,1H3/t17-,18+/m1/s1
• InChIKey: JZWDUESYCRMOOC-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.2864308
• LogD (pH = 7.4): -0.21864435
• Log P: -0.21772969
• Molar Refractivity: 100.7399 cm^3
• Polarizability: 39.88418 Å^3
• Polar Surface Area: 83.47 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: -0.89
• LOG S: -1.27
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3