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

• ChemBase编号: 606944
• 分子式: C15H27N3O4S
• 平均质量: 345.45758
• 单一同位素质量: 345.17222736
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)NC3CCCC3)CCN([C@@H]2C1)CCOC
• Canonical SMILES: COCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)NC1CCCC1
• InChI: InChI=1S/C15H27N3O4S/c1-22-9-8-17-6-7-18(14-11-23(20,21)10-13(14)17)15(19)16-12-4-2-3-5-12/h12-14H,2-11H2,1H3,(H,16,19)/t13-,14+/m1/s1
• InChIKey: JYNKDYAMANCRQG-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.904375
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.85290724
• LogD (pH = 7.4): -0.7594012
• Log P: -0.7580688
• 摩尔折射率: 86.2817 cm^3
• 极化性: 34.98736 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.28
• LOG S: -3.27
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4