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

• ChemBase编号: 375502
• 分子式: C20H22N2O3S
• 平均质量: 370.46528
• 单一同位素质量: 370.13511357
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(c4ccccc4)cccc3)CCN([C@@H]2C1)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccccc1c1ccccc1
• InChI: InChI=1S/C20H22N2O3S/c1-21-11-12-22(19-14-26(24,25)13-18(19)21)20(23)17-10-6-5-9-16(17)15-7-3-2-4-8-15/h2-10,18-19H,11-14H2,1H3/t18-,19+/m1/s1
• InChIKey: JZUZQPHOVBRHDW-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-methyl-4-(2-phenylbenzoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-methyl-4-(2-phenylbenzoyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(2-biphenylylcarbonyl)-4-methyloctahydrothieno[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): 1.4367989
• LogD (pH = 7.4): 1.5439222
• Log P: 1.5454742
• 摩尔折射率: 101.0583 cm^3
• 极化性: 41.240604 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: 1.16
• LOG S: -2.89
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 2