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

• ChemBase编号: 742306
• 分子式: C15H22N4O4S
• 平均质量: 354.42458
• 单一同位素质量: 354.1361762
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3[nH]c(=O)[nH]c3)CCN([C@@H]2C1)CC=C(C)C
• Canonical SMILES: CC(=CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1c[nH]c(=O)[nH]1)C
• InChI: InChI=1S/C15H22N4O4S/c1-10(2)3-4-18-5-6-19(13-9-24(22,23)8-12(13)18)14(20)11-7-16-15(21)17-11/h3,7,12-13H,4-6,8-9H2,1-2H3,(H2,16,17,21)/t12-,13+/m1/s1
• InChIKey: LFTNYZLNODWRBX-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(3-methylbut-2-en-1-yl)-4-(2-oxo-2,3-dihydro-1H-imidazole-4-carbonyl)-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-(2-oxo-1,3-dihydroimidazole-4-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 4-{[(4aS*,7aR*)-4-(3-methyl-2-buten-1-yl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}-1,3-dihydro-2H-imidazol-2-one

理论计算性质

JChem

• Acid pKa: 9.122071
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2241864
• LogD (pH = 7.4): -1.1207366
• Log P: -1.1115825
• 摩尔折射率: 89.376 cm^3
• 极化性: 35.038673 Å^3
• 极化表面积: 98.82 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: 5
• 质子供体: 2
• Log P: 1.17
• LOG S: -2.78
• 极化表面积: 106.34 Å^2
• 可自由旋转的化学键: 3