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

• ChemBase ID: 595706
• Molecular Formular: C17H23N3O3S
• Molecular Mass: 349.44782
• Monoisotopic Mass: 349.14601261
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)C3(CC3)C)CCN([C@@H]2C1)Cc1ccncc1
• Canonical SMILES: O=C(C1(C)CC1)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccncc1
• InChI: InChI=1S/C17H23N3O3S/c1-17(4-5-17)16(21)20-9-8-19(10-13-2-6-18-7-3-13)14-11-24(22,23)12-15(14)20/h2-3,6-7,14-15H,4-5,8-12H2,1H3/t14-,15+/m1/s1
• InChIKey: OGBDHOPLBYYKFP-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.17486483
• LogD (pH = 7.4): -0.11414497
• Log P: -0.11331446
• Molar Refractivity: 89.6075 cm^3
• Polarizability: 36.276733 Å^3
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.0
• LOG S: -1.76
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 3