(4aS,7aR)-1-(2,3-dihydro-1-benzofuran-5-carbonyl)-4-(3-methylbut-2-en-1-yl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 842411
• 分子式: C20H26N2O4S
• 平均质量: 390.49644
• 单一同位素质量: 390.16132832
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc4c(OCC4)cc3)CCN([C@@H]2C1)CC=C(C)C
• Canonical SMILES: CC(=CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccc2c(c1)CCO2)C
• InChI: InChI=1S/C20H26N2O4S/c1-14(2)5-7-21-8-9-22(18-13-27(24,25)12-17(18)21)20(23)16-3-4-19-15(11-16)6-10-26-19/h3-5,11,17-18H,6-10,12-13H2,1-2H3/t17-,18+/m1/s1
• InChIKey: KTASAXJMGUESQR-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(2,3-dihydro-1-benzofuran-5-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-(2,3-dihydro-1-benzofuran-5-carbonyl)-4-(3-methylbut-2-en-1-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(2,3-dihydro-1-benzofuran-5-ylcarbonyl)-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): 1.0477319
• LogD (pH = 7.4): 1.1403931
• Log P: 1.1417121
• 摩尔折射率: 104.8131 cm^3
• 极化性: 40.99143 Å^3
• 极化表面积: 66.92 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: 0
• Log P: 2.15
• LOG S: -3.88
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 3