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

• ChemBase编号: 554198
• 分子式: C16H29N3O4S
• 平均质量: 359.48416
• 单一同位素质量: 359.18787742
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)NC3CCCCC3)CCN([C@@H]2C1)CCOC
• Canonical SMILES: COCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)NC1CCCCC1
• InChI: InChI=1S/C16H29N3O4S/c1-23-10-9-18-7-8-19(15-12-24(21,22)11-14(15)18)16(20)17-13-5-3-2-4-6-13/h13-15H,2-12H2,1H3,(H,17,20)/t14-,15+/m1/s1
• InChIKey: ZQFZIKPVLLIYKU-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.957256
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.40833858
• LogD (pH = 7.4): -0.3148325
• Log P: -0.3135001
• 摩尔折射率: 90.8827 cm^3
• 极化性: 36.817608 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: 0.85
• LOG S: -2.55
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4