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

• ChemBase编号: 683777
• 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)c3c(ncnc3)C)CCN([C@@H]2C1)Cc1ccccc1
• Canonical SMILES: Cc1ncncc1C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccccc1
• InChI: InChI=1S/C19H22N4O3S/c1-14-16(9-20-13-21-14)19(24)23-8-7-22(10-15-5-3-2-4-6-15)17-11-27(25,26)12-18(17)23/h2-6,9,13,17-18H,7-8,10-12H2,1H3/t17-,18+/m1/s1
• InChIKey: IIGRRSXUJVDPTC-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-benzyl-4-(4-methylpyrimidine-5-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-benzyl-4-(4-methylpyrimidine-5-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-benzyl-4-[(4-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): -0.24591528
• LogD (pH = 7.4): -0.17047012
• Log P: -0.1694183
• 摩尔折射率: 101.7905 cm^3
• 极化性: 39.894833 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: -0.24
• LOG S: -3.12
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 3