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

• ChemBase编号: 378486
• 分子式: C16H22N4O5S
• 平均质量: 382.43468
• 单一同位素质量: 382.13109082
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cnc(nc3)CC)CCN([C@@H]2C1)C(=O)COC
• Canonical SMILES: COCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cnc(nc1)CC
• InChI: InChI=1S/C16H22N4O5S/c1-3-14-17-6-11(7-18-14)16(22)20-5-4-19(15(21)8-25-2)12-9-26(23,24)10-13(12)20/h6-7,12-13H,3-5,8-10H2,1-2H3/t12-,13+/m1/s1
• InChIKey: AMQMXPHKZADWFR-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(2-ethylpyrimidine-5-carbonyl)-4-(2-methoxyacetyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(2-ethylpyrimidine-5-carbonyl)-4-(2-methoxyacetyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(2-ethyl-5-pyrimidinyl)carbonyl]-4-(methoxyacetyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 19.766459
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.8029497
• LogD (pH = 7.4): -1.8029376
• Log P: -1.8029375
• 摩尔折射率: 92.5623 cm^3
• 极化性: 36.35697 Å^3
• 极化表面积: 109.77 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: 7
• 质子供体: 0
• Log P: -2.27
• LOG S: -1.36
• 极化表面积: 109.77 Å^2
• 可自由旋转的化学键: 4