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

• ChemBase编号: 335077
• 分子式: C16H28N4O4S
• 平均质量: 372.48292
• 单一同位素质量: 372.1831264
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(C(=O)NC3CCCC3)CCN2C(=O)CN(C)C)C1
• Canonical SMILES: CN(CC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)NC1CCCC1)C
• InChI: InChI=1S/C16H28N4O4S/c1-18(2)9-15(21)19-7-8-20(14-11-25(23,24)10-13(14)19)16(22)17-12-5-3-4-6-12/h12-14H,3-11H2,1-2H3,(H,17,22)/t13-,14+/m1/s1
• InChIKey: JWRDGXFDAAVRCA-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.892049
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2886658
• LogD (pH = 7.4): -1.6138834
• Log P: -1.5927005
• 摩尔折射率: 92.9384 cm^3
• 极化性: 37.364555 Å^3
• 极化表面积: 90.03 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: 5
• 质子供体: 1
• Log P: -0.07
• LOG S: -3.17
• 极化表面积: 90.03 Å^2
• 可自由旋转的化学键: 3