(4aR,7aS)-1-acetyl-4-{[5-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 648322
• 分子式: C16H24N4O3S
• 平均质量: 352.45176
• 单一同位素质量: 352.15691165
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C)CCN([C@H]2C1)Cc1c(n(nc1)CC=C)C
• Canonical SMILES: C=CCn1ncc(c1C)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C
• InChI: InChI=1S/C16H24N4O3S/c1-4-5-20-12(2)14(8-17-20)9-18-6-7-19(13(3)21)16-11-24(22,23)10-15(16)18/h4,8,15-16H,1,5-7,9-11H2,2-3H3/t15-,16+/m0/s1
• InChIKey: GTSMDGKYLJBRKF-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-acetyl-4-{[5-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-acetyl-4-{[5-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-acetyl-4-[(1-allyl-5-methyl-1H-pyrazol-4-yl)methyl]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): -0.9275829
• LogD (pH = 7.4): -0.873516
• Log P: -0.87278134
• 摩尔折射率: 103.08 cm^3
• 极化性: 36.24682 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: -0.18
• LOG S: -2.93
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 4