(4aR,7aS)-1-cyclopropanecarbonyl-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 415191
• Molecular Formular: C16H23N5O4S
• Molecular Mass: 381.44992
• Monoisotopic Mass: 381.14707524
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C3CC3)CCN([C@H]2C1)C(=O)CCc1nc([nH]n1)C
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C1CC1)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C16H23N5O4S/c1-10-17-14(19-18-10)4-5-15(22)20-6-7-21(16(23)11-2-3-11)13-9-26(24,25)8-12(13)20/h11-13H,2-9H2,1H3,(H,17,18,19)/t12-,13+/m0/s1
• InChIKey: YOJPFZWLLPDJCN-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-cyclopropanecarbonyl-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-cyclopropanecarbonyl-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aR*,7aS*)-1-(cyclopropylcarbonyl)-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 116.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 9.131255
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.4794369
• LogD (pH = 7.4): -1.4864117
• Log P: -1.47864
• Molar Refractivity: 93.1562 cm^3
• Polarizability: 36.532906 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 116.33 Å^2
• Rotatable Bonds: 4
• H Acceptors: 6
• H Donor: 1
• Log P: -1.64
• LOG S: -1.89