(4aR,7aS)-1-cyclobutanecarbonyl-4-[3-(pyridin-3-yl)propanoyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 538051
• 分子式: C19H25N3O4S
• 平均质量: 391.4845
• 单一同位素质量: 391.1565773
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C3CCC3)CCN([C@H]2C1)C(=O)CCc1cnccc1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C1CCC1)CCc1cccnc1
• InChI: InChI=1S/C19H25N3O4S/c23-18(7-6-14-3-2-8-20-11-14)21-9-10-22(19(24)15-4-1-5-15)17-13-27(25,26)12-16(17)21/h2-3,8,11,15-17H,1,4-7,9-10,12-13H2/t16-,17+/m0/s1
• InChIKey: MFQOFOSWCJMKCF-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-cyclobutanecarbonyl-4-[3-(pyridin-3-yl)propanoyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-cyclobutanecarbonyl-4-[3-(pyridin-3-yl)propanoyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(cyclobutylcarbonyl)-4-[3-(3-pyridinyl)propanoyl]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): -0.5353429
• LogD (pH = 7.4): -0.4447526
• Log P: -0.4434304
• 摩尔折射率: 98.689 cm^3
• 极化性: 39.67913 Å^3
• 极化表面积: 87.65 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: 0.04
• LOG S: -2.1
• 极化表面积: 87.65 Å^2
• 可自由旋转的化学键: 4