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

• ChemBase ID: 713651
• Molecular Formular: C15H22N4O3S
• Molecular Mass: 338.42518
• Monoisotopic Mass: 338.14126158
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc(ncc3)N)CCN([C@@H]2C1)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccnc(c1)N
• InChI: InChI=1S/C15H22N4O3S/c1-2-5-18-6-7-19(13-10-23(21,22)9-12(13)18)15(20)11-3-4-17-14(16)8-11/h3-4,8,12-13H,2,5-7,9-10H2,1H3,(H2,16,17)/t12-,13+/m1/s1
• InChIKey: KIZBDGONIGFOND-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-1-(2-aminopyridine-4-carbonyl)-4-propyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aS,7aR)-1-(2-aminopyridine-4-carbonyl)-4-propyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: 4-{[(4aS*,7aR*)-6,6-dioxido-4-propylhexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}-2-pyridinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.0164094
• LogD (pH = 7.4): -0.68020344
• Log P: -0.67456174
• Molar Refractivity: 88.0517 cm^3
• Polarizability: 34.27793 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: 5
• H Donor: 1
• Log P: -0.29
• LOG S: -2.73
• Polar Surface Area: 96.6 Å^2
• Rotatable Bonds: 3