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

• ChemBase编号: 836445
• 分子式: C21H24N2O3S
• 平均质量: 384.49186
• 单一同位素质量: 384.15076364
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C)CCN([C@H]2C1)Cc1ccc(c2ccccc2)cc1
• Canonical SMILES: CC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C21H24N2O3S/c1-16(24)23-12-11-22(20-14-27(25,26)15-21(20)23)13-17-7-9-19(10-8-17)18-5-3-2-4-6-18/h2-10,20-21H,11-15H2,1H3/t20-,21+/m0/s1
• InChIKey: AHRZSUKVTZVQFU-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-acetyl-4-[(4-phenylphenyl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-acetyl-4-[(4-phenylphenyl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-acetyl-4-(4-biphenylylmethyl)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): 1.2236198
• LogD (pH = 7.4): 1.4127402
• Log P: 1.4157728
• 摩尔折射率: 105.0004 cm^3
• 极化性: 43.29659 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.34
• LOG S: -4.0
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3