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

• ChemBase编号: 331714
• 分子式: C16H23N5O4S
• 平均质量: 381.44992
• 单一同位素质量: 381.14707524
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cnc(nc3)N3CCOCC3)CCN([C@@H]2C1)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cnc(nc1)N1CCOCC1
• InChI: InChI=1S/C16H23N5O4S/c1-19-2-3-21(14-11-26(23,24)10-13(14)19)15(22)12-8-17-16(18-9-12)20-4-6-25-7-5-20/h8-9,13-14H,2-7,10-11H2,1H3/t13-,14+/m1/s1
• InChIKey: GWNUEMVOLDECMD-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-methyl-4-[2-(morpholin-4-yl)pyrimidine-5-carbonyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-methyl-4-[2-(morpholin-4-yl)pyrimidine-5-carbonyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-methyl-4-{[2-(4-morpholinyl)-5-pyrimidinyl]carbonyl}octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): -1.5192511
• LogD (pH = 7.4): -1.457775
• Log P: -1.4569322
• 摩尔折射率: 96.0355 cm^3
• 极化性: 37.112175 Å^3
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -1.44
• LOG S: -2.06
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 2