(4aR,7aS)-1-(2-{[3-(dimethylamino)propyl](methyl)amino}pyrimidin-4-yl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 704931
• Molecular Formular: C16H28N6O2S
• Molecular Mass: 368.49752
• Monoisotopic Mass: 368.19944517
• SMILES: S1(=O)(=O)C[C@H]2N(c3nc(ncc3)N(CCCN(C)C)C)CCN[C@H]2C1
• Canonical SMILES: CN(CCCN(c1nccc(n1)N1CCN[C@@H]2[C@H]1CS(=O)(=O)C2)C)C
• InChI: InChI=1S/C16H28N6O2S/c1-20(2)8-4-9-21(3)16-18-6-5-15(19-16)22-10-7-17-13-11-25(23,24)12-14(13)22/h5-6,13-14,17H,4,7-12H2,1-3H3/t13-,14+/m0/s1
• InChIKey: NQKZUOVGDDJZJQ-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-(2-{[3-(dimethylamino)propyl](methyl)amino}pyrimidin-4-yl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-(2-{[3-(dimethylamino)propyl](methyl)amino}pyrimidin-4-yl)-hexahydro-2H-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: N-{4-[(4aR*,7aS*)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]pyrimidin-2-yl}-N,N',N'-trimethylpropane-1,3-diamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -5.892609
• LogD (pH = 7.4): -2.3702815
• Log P: -0.13836643
• Molar Refractivity: 100.4211 cm^3
• Polarizability: 38.709507 Å^3
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.14
• LOG S: -1.0
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 6