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

• ChemBase编号: 368608
• 分子式: C17H20N2O4S
• 平均质量: 348.4167
• 单一同位素质量: 348.11437813
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3oc4c(c3)cccc4C)CCN([C@@H]2C1)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cc2c(o1)c(C)ccc2
• InChI: InChI=1S/C17H20N2O4S/c1-11-4-3-5-12-8-15(23-16(11)12)17(20)19-7-6-18(2)13-9-24(21,22)10-14(13)19/h3-5,8,13-14H,6-7,9-10H2,1-2H3/t13-,14+/m1/s1
• InChIKey: NZXZHWDNSWTVQJ-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-methyl-4-(7-methyl-1-benzofuran-2-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-methyl-4-(7-methyl-1-benzofuran-2-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-methyl-4-[(7-methyl-1-benzofuran-2-yl)carbonyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

Provided by Chembridge

• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 1
• 质子受体: 5
• 质子供体: 0
• Log P: 0.25
• LOG S: -3.26

JChem

• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4441757
• LogD (pH = 7.4): 0.49017555
• Log P: 0.4907947
• 摩尔折射率: 89.6819 cm^3
• 极化性: 36.458866 Å^3
• 极化表面积: 70.83 Å^2