(4aS,7aR)-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-4-(pyrimidin-2-yl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 663517
• Molecular Formular: C16H19N5O4S
• Molecular Mass: 377.41816
• Monoisotopic Mass: 377.11577511
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(C(=O)Cc3onc(c3)C)CCN2c2ncccn2)C1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)c1ncccn1)Cc1onc(c1)C
• InChI: InChI=1S/C16H19N5O4S/c1-11-7-12(25-19-11)8-15(22)20-5-6-21(16-17-3-2-4-18-16)14-10-26(23,24)9-13(14)20/h2-4,7,13-14H,5-6,8-10H2,1H3/t13-,14+/m0/s1
• InChIKey: NOFXKQJIGBKNKV-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-4-(pyrimidin-2-yl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aS,7aR)-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-4-(pyrimidin-2-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aS*,7aR*)-1-[(3-methylisoxazol-5-yl)acetyl]-4-pyrimidin-2-yloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -1.061094
• LogD (pH = 7.4): -1.0592963
• Log P: -1.0592732
• Molar Refractivity: 92.9933 cm^3
• Polarizability: 35.83799 Å^3
• Polar Surface Area: 109.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: -0.24
• LOG S: -3.06
• Polar Surface Area: 109.5 Å^2
• Rotatable Bonds: 3