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

• ChemBase编号: 391740
• 分子式: C17H28N4O3S
• 平均质量: 368.49422
• 单一同位素质量: 368.18821178
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)CC)CCN([C@H]2C1)Cc1c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)CC
• InChI: InChI=1S/C17H28N4O3S/c1-4-6-21-13(3)14(9-18-21)10-19-7-8-20(17(22)5-2)16-12-25(23,24)11-15(16)19/h9,15-16H,4-8,10-12H2,1-3H3/t15-,16+/m0/s1
• InChIKey: AYWRFNZYXMFSLU-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-4-propanoyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]-4-propanoyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-4-propionyloctahydrothieno[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): -0.07192021
• LogD (pH = 7.4): -0.024799976
• Log P: -0.024164978
• 摩尔折射率: 107.8168 cm^3
• 极化性: 38.24978 Å^3
• 极化表面积: 75.51 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: 0.58
• LOG S: -2.38
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 5