(4aR,7aS)-1-[2-(pyrrolidin-1-yl)pyrimidin-4-yl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 360381
• Molecular Formular: C14H21N5O2S
• Molecular Mass: 323.41384
• Monoisotopic Mass: 323.14159594
• SMILES: S1(=O)(=O)C[C@H]2N(c3nc(N4CCCC4)ncc3)CCN[C@H]2C1
• Canonical SMILES: O=S1(=O)C[C@H]2[C@@H](C1)N(CCN2)c1ccnc(n1)N1CCCC1
• InChI: InChI=1S/C14H21N5O2S/c20-22(21)9-11-12(10-22)19(8-5-15-11)13-3-4-16-14(17-13)18-6-1-2-7-18/h3-4,11-12,15H,1-2,5-10H2/t11-,12+/m0/s1
• InChIKey: NDYANJZWZPCYRH-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-[2-(pyrrolidin-1-yl)pyrimidin-4-yl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-[2-(pyrrolidin-1-yl)pyrimidin-4-yl]-hexahydro-2H-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aR*,7aS*)-1-(2-pyrrolidin-1-ylpyrimidin-4-yl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.1966841
• LogD (pH = 7.4): -0.04391727
• Log P: 0.18882678
• Molar Refractivity: 85.0776 cm^3
• Polarizability: 32.795074 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.2
• LOG S: -0.72
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 2