(4aR,7aS)-1-acetyl-4-[2-(ethylamino)pyrimidine-5-carbonyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 698737
• 分子式: C15H21N5O4S
• 平均质量: 367.42334
• 单一同位素质量: 367.13142518
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cnc(nc3)NCC)CCN([C@@H]2C1)C(=O)C
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C
• InChI: InChI=1S/C15H21N5O4S/c1-3-16-15-17-6-11(7-18-15)14(22)20-5-4-19(10(2)21)12-8-25(23,24)9-13(12)20/h6-7,12-13H,3-5,8-9H2,1-2H3,(H,16,17,18)/t12-,13+/m1/s1
• InChIKey: VGFRLMUSAVVCMH-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-acetyl-4-[2-(ethylamino)pyrimidine-5-carbonyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-acetyl-4-[2-(ethylamino)pyrimidine-5-carbonyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 5-{[(4aS*,7aR*)-4-acetyl-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}-N-ethyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.315988
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.290082
• LogD (pH = 7.4): -2.2899961
• Log P: -2.2899952
• 摩尔折射率: 91.746 cm^3
• 极化性: 35.024105 Å^3
• 极化表面积: 112.57 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: 6
• 质子供体: 1
• Log P: -2.38
• LOG S: -1.16
• 极化表面积: 112.57 Å^2
• 可自由旋转的化学键: 3