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

• ChemBase编号: 610315
• 分子式: C18H20N4O3S
• 平均质量: 372.4414
• 单一同位素质量: 372.12561152
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(nc(nc3)C)c3ccccc3)CCN[C@@H]2C1
• Canonical SMILES: Cc1ncc(c(n1)c1ccccc1)C(=O)N1CCN[C@H]2[C@@H]1CS(=O)(=O)C2
• InChI: InChI=1S/C18H20N4O3S/c1-12-20-9-14(17(21-12)13-5-3-2-4-6-13)18(23)22-8-7-19-15-10-26(24,25)11-16(15)22/h2-6,9,15-16,19H,7-8,10-11H2,1H3/t15-,16+/m1/s1
• InChIKey: LMQYBDPLAVJHTJ-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(2-methyl-4-phenylpyrimidine-5-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(2-methyl-4-phenylpyrimidine-5-carbonyl)-hexahydro-2H-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(2-methyl-4-phenylpyrimidin-5-yl)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: 1
• LogD (pH = 5.5): -0.6243206
• LogD (pH = 7.4): 0.07772189
• Log P: 0.10069714
• 摩尔折射率: 96.6803 cm^3
• 极化性: 39.38984 Å^3
• 极化表面积: 92.26 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: 6
• 质子供体: 1
• Log P: -0.91
• LOG S: -2.45
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 2