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

• ChemBase编号: 604022
• 分子式: C16H23N3O3S
• 平均质量: 337.43712
• 单一同位素质量: 337.14601261
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)Nc3cc(ccc3)CC)CCN([C@@H]2C1)C
• Canonical SMILES: CCc1cccc(c1)NC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C
• InChI: InChI=1S/C16H23N3O3S/c1-3-12-5-4-6-13(9-12)17-16(20)19-8-7-18(2)14-10-23(21,22)11-15(14)19/h4-6,9,14-15H,3,7-8,10-11H2,1-2H3,(H,17,20)/t14-,15+/m1/s1
• InChIKey: YJWCYTWNKDYEDX-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.371137
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.80618256
• LogD (pH = 7.4): 0.90829265
• Log P: 0.90976334
• 摩尔折射率: 90.0256 cm^3
• 极化性: 35.264587 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.15
• LOG S: -2.64
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 2