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

• ChemBase编号: 342934
• 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)Cc1c2c(ccc1)cccc2
• Canonical SMILES: CC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cccc2c1cccc2
• InChI: InChI=1S/C19H22N2O3S/c1-14(22)21-10-9-20(18-12-25(23,24)13-19(18)21)11-16-7-4-6-15-5-2-3-8-17(15)16/h2-8,18-19H,9-13H2,1H3/t18-,19+/m0/s1
• InChIKey: SMSRCEWGPVRCBS-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-acetyl-4-(naphthalen-1-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-acetyl-4-(naphthalen-1-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-acetyl-4-(1-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): 0.34372026
• LogD (pH = 7.4): 0.74938047
• Log P: 0.7580242
• 摩尔折射率: 96.3144 cm^3
• 极化性: 39.850163 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