(4aS,7aR)-1-[3-(4-methyl-1H-pyrazol-1-yl)propanoyl]-4-(3-methylbut-2-en-1-yl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 747067
• 分子式: C18H28N4O3S
• 平均质量: 380.50492
• 单一同位素质量: 380.18821178
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CCn3ncc(c3)C)CCN([C@@H]2C1)CC=C(C)C
• Canonical SMILES: CC(=CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CCn1ncc(c1)C)C
• InChI: InChI=1S/C18H28N4O3S/c1-14(2)4-6-20-8-9-22(17-13-26(24,25)12-16(17)20)18(23)5-7-21-11-15(3)10-19-21/h4,10-11,16-17H,5-9,12-13H2,1-3H3/t16-,17+/m1/s1
• InChIKey: DWSWREQYROOIAL-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[3-(4-methyl-1H-pyrazol-1-yl)propanoyl]-4-(3-methylbut-2-en-1-yl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(3-methylbut-2-en-1-yl)-4-[3-(4-methylpyrazol-1-yl)propanoyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(3-methyl-2-buten-1-yl)-4-[3-(4-methyl-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): 0.13892268
• LogD (pH = 7.4): 0.2564653
• Log P: 0.25818944
• 摩尔折射率: 112.5127 cm^3
• 极化性: 39.921005 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: 1.61
• LOG S: -3.35
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 5