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

• ChemBase编号: 459117
• 分子式: C18H25N3O4S
• 平均质量: 379.4738
• 单一同位素质量: 379.1565773
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)C(=O)CC(C)C)CCN([C@@H]2C1)Cc1ncccc1
• Canonical SMILES: CC(CC(=O)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccccn1)C
• InChI: InChI=1S/C18H25N3O4S/c1-13(2)9-17(22)18(23)21-8-7-20(10-14-5-3-4-6-19-14)15-11-26(24,25)12-16(15)21/h3-6,13,15-16H,7-12H2,1-2H3/t15-,16+/m1/s1
• InChIKey: NCEAUIWVXOTDKJ-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(4-methyl-2-oxopentanoyl)-4-(pyridin-2-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(4-methyl-2-oxopentanoyl)-4-(pyridin-2-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 1-[(4aS*,7aR*)-6,6-dioxido-4-(2-pyridinylmethyl)hexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-4-methyl-1-oxo-2-pentanone

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.33445317
• LogD (pH = 7.4): 0.35344225
• Log P: 0.35369018
• 摩尔折射率: 96.3076 cm^3
• 极化性: 38.938602 Å^3
• 极化表面积: 87.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.61
• LOG S: -1.46
• 极化表面积: 87.65 Å^2
• 可自由旋转的化学键: 5