(4aS,7aR)-4-[(dimethylcarbamoyl)methyl]-6,6-dioxo-N-pentyl-octahydro-6λ6-thieno[3,4-b]piperazine-1-carboxamide

• ChemBase编号: 842246
• 分子式: C16H30N4O4S
• 平均质量: 374.4988
• 单一同位素质量: 374.19877646
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)NCCCCC)CCN([C@@H]2C1)CC(=O)N(C)C
• Canonical SMILES: CCCCCNC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC(=O)N(C)C
• InChI: InChI=1S/C16H30N4O4S/c1-4-5-6-7-17-16(22)20-9-8-19(10-15(21)18(2)3)13-11-25(23,24)12-14(13)20/h13-14H,4-12H2,1-3H3,(H,17,22)/t13-,14+/m1/s1
• InChIKey: VMQKDUPGSHRRRL-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-4-[(dimethylcarbamoyl)methyl]-6,6-dioxo-N-pentyl-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• IUPAC传统名: (4aS,7aR)-4-[(dimethylcarbamoyl)methyl]-6,6-dioxo-N-pentyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• 别名: (4aS*,7aR*)-4-[2-(dimethylamino)-2-oxoethyl]-N-pentylhexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 15.100645
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1878651
• LogD (pH = 7.4): -1.1790482
• Log P: -1.1789347
• 摩尔折射率: 94.9998 cm^3
• 极化性: 38.07743 Å^3
• 极化表面积: 90.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.9
• LOG S: -2.7
• 极化表面积: 90.03 Å^2
• 可自由旋转的化学键: 6