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

• ChemBase编号: 393930
• 分子式: C17H25N3O3S
• 平均质量: 351.4637
• 单一同位素质量: 351.16166268
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3[nH]cc(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)c1[nH]cc(c1)C)C
• InChI: InChI=1S/C17H25N3O3S/c1-12(2)4-5-19-6-7-20(16-11-24(22,23)10-15(16)19)17(21)14-8-13(3)9-18-14/h4,8-9,15-16,18H,5-7,10-11H2,1-3H3/t15-,16+/m1/s1
• InChIKey: CSHVNLQMWLGENH-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(4-methyl-1H-pyrrole-2-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-(4-methyl-1H-pyrrole-2-carbonyl)-4-(3-methylbut-2-en-1-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(3-methyl-2-buten-1-yl)-4-[(4-methyl-1H-pyrrol-2-yl)carbonyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 14.729174
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6799975
• LogD (pH = 7.4): 0.77150077
• Log P: 0.77280146
• 摩尔折射率: 94.7178 cm^3
• 极化性: 36.918102 Å^3
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.24
• LOG S: -3.28
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 3