(4aR,7aS)-1-acetyl-4-(naphthalen-2-ylmethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 424341
• 分子式: C19H22N2O3S
• 平均质量: 358.45458
• 单一同位素质量: 358.13511357
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C)CCN([C@H]2C1)Cc1cc2c(cc1)cccc2
• Canonical SMILES: CC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C19H22N2O3S/c1-14(22)21-9-8-20(18-12-25(23,24)13-19(18)21)11-15-6-7-16-4-2-3-5-17(16)10-15/h2-7,10,18-19H,8-9,11-13H2,1H3/t18-,19+/m0/s1
• InChIKey: NNHBQELAJCXSEB-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.53818184
• LogD (pH = 7.4): 0.75443536
• Log P: 0.7580242
• 摩尔折射率: 96.3144 cm^3
• 极化性: 39.849415 Å^3
• 极化表面积: 57.69 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: 4
• 质子供体: 0
• Log P: 1.81
• LOG S: -3.36
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 2