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

• ChemBase编号: 551988
• 分子式: C17H26N4O4S
• 平均质量: 382.47774
• 单一同位素质量: 382.16747633
• SMILES: S1(=O)(=O)C[C@H]2[C@H](N(C(=O)CC(C)C)CCN2C(=O)CCn2nccc2)C1
• Canonical SMILES: CC(CC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CCn1cccn1)C
• InChI: InChI=1S/C17H26N4O4S/c1-13(2)10-17(23)21-9-8-20(14-11-26(24,25)12-15(14)21)16(22)4-7-19-6-3-5-18-19/h3,5-6,13-15H,4,7-12H2,1-2H3/t14-,15+/m0/s1
• InChIKey: RYEFLJBFWSNGCE-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(3-methylbutanoyl)-4-[3-(1H-pyrazol-1-yl)propanoyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(3-methylbutanoyl)-4-[3-(pyrazol-1-yl)propanoyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(3-methylbutanoyl)-4-[3-(1H-pyrazol-1-yl)propanoyl]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): -0.9575954
• LogD (pH = 7.4): -0.9574618
• Log P: -0.9574601
• 摩尔折射率: 106.401 cm^3
• 极化性: 38.1499 Å^3
• 极化表面积: 92.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.05
• LOG S: -3.34
• 极化表面积: 92.58 Å^2
• 可自由旋转的化学键: 5