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

• ChemBase编号: 556432
• 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)c3c(nn(c3)CC)C)CCN([C@@H]2C1)CC=C(C)C
• Canonical SMILES: CCn1nc(c(c1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC=C(C)C)C
• InChI: InChI=1S/C18H28N4O3S/c1-5-21-10-15(14(4)19-21)18(23)22-9-8-20(7-6-13(2)3)16-11-26(24,25)12-17(16)22/h6,10,16-17H,5,7-9,11-12H2,1-4H3/t16-,17+/m1/s1
• InChIKey: MTCLNRRWHKFDSZ-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(1-ethyl-3-methyl-1H-pyrazole-4-carbonyl)-4-(3-methylbut-2-en-1-yl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(1-ethyl-3-methylpyrazole-4-carbonyl)-4-(3-methylbut-2-en-1-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)carbonyl]-4-(3-methyl-2-buten-1-yl)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): 0.10134248
• LogD (pH = 7.4): 0.17451583
• Log P: 0.17553304
• 摩尔折射率: 113.2838 cm^3
• 极化性: 39.63478 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: 0.98
• LOG S: -2.81
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 4