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

• ChemBase编号: 785477
• 分子式: C19H22N2O4S
• 平均质量: 374.45398
• 单一同位素质量: 374.13002819
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)C3=Cc4c(OC=C3)cccc4)CCN([C@@H]2C1)CC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)C1=Cc2ccccc2OC=C1
• InChI: InChI=1S/C19H22N2O4S/c1-2-20-8-9-21(17-13-26(23,24)12-16(17)20)19(22)15-7-10-25-18-6-4-3-5-14(18)11-15/h3-7,10-11,16-17H,2,8-9,12-13H2,1H3/t16-,17+/m1/s1
• InChIKey: WVNJJOZFJDJZAQ-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(1-benzoxepine-4-carbonyl)-4-ethyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(1-benzoxepine-4-carbonyl)-4-ethyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(1-benzoxepin-4-ylcarbonyl)-4-ethyloctahydrothieno[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): 0.35173118
• LogD (pH = 7.4): 0.5337469
• Log P: 0.53663963
• 摩尔折射率: 99.5982 cm^3
• 极化性: 39.26972 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.97
• LOG S: -2.76
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 2