2-[(4aS,7aR)-4-(2-hydroxyethyl)-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]-N-(cyclohexylmethyl)acetamide

• ChemBase编号: 670622
• 分子式: C17H31N3O4S
• 平均质量: 373.51074
• 单一同位素质量: 373.20352749
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2CC(=O)NCC1CCCCC1)CCO
• Canonical SMILES: OCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)CC(=O)NCC1CCCCC1
• InChI: InChI=1S/C17H31N3O4S/c21-9-8-19-6-7-20(16-13-25(23,24)12-15(16)19)11-17(22)18-10-14-4-2-1-3-5-14/h14-16,21H,1-13H2,(H,18,22)/t15-,16+/m1/s1
• InChIKey: WFPDEPLHJDEWPD-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4aS,7aR)-4-(2-hydroxyethyl)-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-N-(cyclohexylmethyl)acetamide
• IUPAC传统名: 2-[(4aS,7aR)-4-(2-hydroxyethyl)-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-N-(cyclohexylmethyl)acetamide
• 别名: N-(cyclohexylmethyl)-2-[(4aS*,7aR*)-4-(2-hydroxyethyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.153983
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1326524
• LogD (pH = 7.4): -0.86858183
• Log P: -0.863922
• 摩尔折射率: 95.8212 cm^3
• 极化性: 38.955986 Å^3
• 极化表面积: 89.95 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: 6
• 质子供体: 2
• Log P: 1.01
• LOG S: -2.79
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 6