(4aR,7aS)-1-acetyl-4-{[4-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 716668
• 分子式: C19H24N4O3S
• 平均质量: 388.48386
• 单一同位素质量: 388.15691165
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C)CCN([C@H]2C1)Cc1ccc(Cn2nccc2)cc1
• Canonical SMILES: CC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccc(cc1)Cn1cccn1
• InChI: InChI=1S/C19H24N4O3S/c1-15(24)23-10-9-21(18-13-27(25,26)14-19(18)23)11-16-3-5-17(6-4-16)12-22-8-2-7-20-22/h2-8,18-19H,9-14H2,1H3/t18-,19+/m0/s1
• InChIKey: LUAWUJLIMOFFNV-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-acetyl-4-{[4-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-acetyl-4-{[4-(pyrazol-1-ylmethyl)phenyl]methyl}-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-acetyl-4-[4-(1H-pyrazol-1-ylmethyl)benzyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.2145183
• LogD (pH = 7.4): -0.08111469
• Log P: -0.07911938
• 摩尔折射率: 113.3802 cm^3
• 极化性: 40.53489 Å^3
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.14
• LOG S: -3.46
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 4