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

• ChemBase编号: 736980
• 分子式: C17H25N3O5S
• 平均质量: 383.4625
• 单一同位素质量: 383.15149192
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)Nc3cc(OC)ccc3)CCN([C@@H]2C1)CCOC
• Canonical SMILES: COCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)Nc1cccc(c1)OC
• InChI: InChI=1S/C17H25N3O5S/c1-24-9-8-19-6-7-20(16-12-26(22,23)11-15(16)19)17(21)18-13-4-3-5-14(10-13)25-2/h3-5,10,15-16H,6-9,11-12H2,1-2H3,(H,18,21)/t15-,16+/m1/s1
• InChIKey: UAUPLTIJTPRLSM-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.961558
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.34436467
• LogD (pH = 7.4): -0.25415492
• Log P: -0.25287348
• 摩尔折射率: 97.8901 cm^3
• 极化性: 38.60507 Å^3
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.31
• LOG S: -3.57
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 5