(4aS,7aR)-4-[2-(dimethylamino)acetyl]-6,6-dioxo-N-pentyl-octahydro-6λ6-thieno[3,4-b]piperazine-1-carboxamide

• ChemBase编号: 595903
• 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]2[C@H](N(C(=O)CN(C)C)CCN2C(=O)NCCCCC)C1
• Canonical SMILES: CCCCCNC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)CN(C)C
• InChI: InChI=1S/C16H30N4O4S/c1-4-5-6-7-17-16(22)20-9-8-19(15(21)10-18(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: JCQMEIPJZQTVAP-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.10058
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8748995
• LogD (pH = 7.4): -1.2001176
• 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: 0.56
• LOG S: -2.41
• 极化表面积: 90.03 Å^2
• 可自由旋转的化学键: 6