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

• ChemBase ID: 326656
• Molecular Formular: C16H22N4O3S
• Molecular Mass: 350.43588
• Monoisotopic Mass: 350.14126158
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)C3(CC3)N)CCN([C@@H]2C1)Cc1ccncc1
• Canonical SMILES: O=C(C1(N)CC1)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccncc1
• InChI: InChI=1S/C16H22N4O3S/c17-16(3-4-16)15(21)20-8-7-19(9-12-1-5-18-6-2-12)13-10-24(22,23)11-14(13)20/h1-2,5-6,13-14H,3-4,7-11,17H2/t13-,14+/m1/s1
• InChIKey: LBXGDTFKZPWZQB-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-1-(1-aminocyclopropanecarbonyl)-4-(pyridin-4-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aS,7aR)-1-(1-aminocyclopropanecarbonyl)-4-(pyridin-4-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (1-{[(4aS*,7aR*)-6,6-dioxido-4-(4-pyridinylmethyl)hexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}cyclopropyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -4.0241714
• LogD (pH = 7.4): -2.2742538
• Log P: -1.6795431
• Molar Refractivity: 88.318 cm^3
• Polarizability: 35.97177 Å^3
• Polar Surface Area: 96.6 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: -1.81
• LOG S: -0.22
• Polar Surface Area: 96.6 Å^2
• Rotatable Bonds: 3