(4aR,7aS)-1-(cyclopropylmethyl)-4-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 712644
• Molecular Formular: C16H26N4O2S
• Molecular Mass: 338.46824
• Monoisotopic Mass: 338.17764709
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3c(nn(c3)C)C)CCN2CC2CC2)C1
• Canonical SMILES: Cn1nc(c(c1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC1CC1)C
• InChI: InChI=1S/C16H26N4O2S/c1-12-14(8-18(2)17-12)9-20-6-5-19(7-13-3-4-13)15-10-23(21,22)11-16(15)20/h8,13,15-16H,3-7,9-11H2,1-2H3/t15-,16+/m1/s1
• InChIKey: PFIRWRMZBPKBIB-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-(cyclopropylmethyl)-4-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-(cyclopropylmethyl)-4-[(1,3-dimethylpyrazol-4-yl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aR*,7aS*)-1-(cyclopropylmethyl)-4-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.2737267
• LogD (pH = 7.4): -0.18595581
• Log P: -0.11853939
• Molar Refractivity: 101.0299 cm^3
• Polarizability: 35.96955 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.34
• LOG S: -0.37
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 4