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

• ChemBase编号: 671877
• 分子式: C15H21N3O3S2
• 平均质量: 355.47554
• 单一同位素质量: 355.10243355
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CSC)CCN([C@@H]2C1)Cc1cnccc1
• Canonical SMILES: CSCC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1cccnc1
• InChI: InChI=1S/C15H21N3O3S2/c1-22-9-15(19)18-6-5-17(8-12-3-2-4-16-7-12)13-10-23(20,21)11-14(13)18/h2-4,7,13-14H,5-6,8-11H2,1H3/t13-,14+/m1/s1
• InChIKey: ISKRZEZQUORRRO-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[2-(methylsulfanyl)acetyl]-4-(pyridin-3-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[2-(methylsulfanyl)acetyl]-4-(pyridin-3-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(methylthio)acetyl]-4-(3-pyridinylmethyl)octahydrothieno[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): -0.8659788
• LogD (pH = 7.4): -0.835947
• Log P: -0.83555037
• 摩尔折射率: 90.1875 cm^3
• 极化性: 36.39467 Å^3
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.26
• LOG S: -1.58
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 4