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

• ChemBase编号: 469029
• 分子式: C18H27N3O4S
• 平均质量: 381.48968
• 单一同位素质量: 381.17222736
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)NCCc3ccccc3)CCN([C@@H]2C1)CCOC
• Canonical SMILES: COCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C18H27N3O4S/c1-25-12-11-20-9-10-21(17-14-26(23,24)13-16(17)20)18(22)19-8-7-15-5-3-2-4-6-15/h2-6,16-17H,7-14H2,1H3,(H,19,22)/t16-,17+/m1/s1
• InChIKey: FKEZQBOWZAELAQ-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.045432
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.19447428
• LogD (pH = 7.4): -0.10096872
• Log P: -0.099636324
• 摩尔折射率: 99.2361 cm^3
• 极化性: 39.740105 Å^3
• 极化表面积: 78.95 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: 5
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.82
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6