(4aS,7aR)-1-(2-methoxypyrimidine-5-carbonyl)-4-(3-methylbut-2-en-1-yl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 705449
• 分子式: C17H24N4O4S
• 平均质量: 380.46186
• 单一同位素质量: 380.15182627
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cnc(nc3)OC)CCN([C@@H]2C1)CC=C(C)C
• Canonical SMILES: COc1ncc(cn1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC=C(C)C
• InChI: InChI=1S/C17H24N4O4S/c1-12(2)4-5-20-6-7-21(15-11-26(23,24)10-14(15)20)16(22)13-8-18-17(25-3)19-9-13/h4,8-9,14-15H,5-7,10-11H2,1-3H3/t14-,15+/m1/s1
• InChIKey: JLTQALQYDYCKBX-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(2-methoxypyrimidine-5-carbonyl)-4-(3-methylbut-2-en-1-yl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(2-methoxypyrimidine-5-carbonyl)-4-(3-methylbut-2-en-1-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(2-methoxy-5-pyrimidinyl)carbonyl]-4-(3-methyl-2-buten-1-yl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.20323662
• LogD (pH = 7.4): -0.1437149
• Log P: -0.14290075
• 摩尔折射率: 98.1138 cm^3
• 极化性: 38.235817 Å^3
• 极化表面积: 92.7 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: 0.16
• LOG S: -3.42
• 极化表面积: 92.7 Å^2
• 可自由旋转的化学键: 4