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

• ChemBase编号: 633976
• 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)Cn3c(ncc3)CC)CCN([C@@H]2C1)CC=C(C)C
• Canonical SMILES: CCc1nccn1CC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC=C(C)C
• InChI: InChI=1S/C18H28N4O3S/c1-4-17-19-6-8-21(17)11-18(23)22-10-9-20(7-5-14(2)3)15-12-26(24,25)13-16(15)22/h5-6,8,15-16H,4,7,9-13H2,1-3H3/t15-,16+/m1/s1
• InChIKey: PMTWBMQPFRBLMM-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[2-(2-ethyl-1H-imidazol-1-yl)acetyl]-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-[2-(2-ethylimidazol-1-yl)acetyl]-4-(3-methylbut-2-en-1-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(2-ethyl-1H-imidazol-1-yl)acetyl]-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): -1.0770041
• LogD (pH = 7.4): -0.1680218
• Log P: 0.008701877
• 摩尔折射率: 100.7878 cm^3
• 极化性: 39.925842 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: 1.21
• LOG S: -3.01
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 5