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

• ChemBase编号: 636678
• 分子式: C19H22N4O3S
• 平均质量: 386.46798
• 单一同位素质量: 386.14126158
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cnc(nc3)C)CCN([C@@H]2C1)Cc1ccccc1
• Canonical SMILES: Cc1ncc(cn1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccccc1
• InChI: InChI=1S/C19H22N4O3S/c1-14-20-9-16(10-21-14)19(24)23-8-7-22(11-15-5-3-2-4-6-15)17-12-27(25,26)13-18(17)23/h2-6,9-10,17-18H,7-8,11-13H2,1H3/t17-,18+/m1/s1
• InChIKey: JOBXMKVKILXQEK-MSOLQXFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.11225256
• LogD (pH = 7.4): 0.18934946
• Log P: 0.19042642
• 摩尔折射率: 101.8234 cm^3
• 极化性: 39.895634 Å^3
• 极化表面积: 83.47 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: 0
• Log P: -0.41
• LOG S: -2.98
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 3