(4aR,7aS)-1-(2-methoxyethyl)-4-[(3-methyl-1-benzofuran-2-yl)methyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 436543
• 分子式: C19H26N2O4S
• 平均质量: 378.48574
• 单一同位素质量: 378.16132832
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1c(c2c(o1)cccc2)C)CCOC
• Canonical SMILES: COCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1oc2c(c1C)cccc2
• InChI: InChI=1S/C19H26N2O4S/c1-14-15-5-3-4-6-18(15)25-19(14)11-21-8-7-20(9-10-24-2)16-12-26(22,23)13-17(16)21/h3-6,16-17H,7-13H2,1-2H3/t16-,17+/m1/s1
• InChIKey: OOVADPZTEYDNKX-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-methoxyethyl)-4-[(3-methyl-1-benzofuran-2-yl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-methoxyethyl)-4-[(3-methyl-1-benzofuran-2-yl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(2-methoxyethyl)-4-[(3-methyl-1-benzofuran-2-yl)methyl]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): 0.20470507
• LogD (pH = 7.4): 1.0523397
• Log P: 1.0872235
• 摩尔折射率: 100.3963 cm^3
• 极化性: 41.34103 Å^3
• 极化表面积: 62.99 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: 6
• 质子供体: 0
• Log P: 1.0
• LOG S: -1.8
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 5