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

• ChemBase编号: 534049
• 分子式: C15H20ClN3O4S
• 平均质量: 373.855
• 单一同位素质量: 373.08630482
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)Nc3cc(c(cc3)OC)Cl)CCN([C@@H]2C1)C
• Canonical SMILES: COc1ccc(cc1Cl)NC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C
• InChI: InChI=1S/C15H20ClN3O4S/c1-18-5-6-19(13-9-24(21,22)8-12(13)18)15(20)17-10-3-4-14(23-2)11(16)7-10/h3-4,7,12-13H,5-6,8-9H2,1-2H3,(H,17,20)/t12-,13+/m1/s1
• InChIKey: NCJXMXNCMXKEBR-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.642612
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.29435506
• LogD (pH = 7.4): 0.39667284
• Log P: 0.39814672
• 摩尔折射率: 91.6514 cm^3
• 极化性: 36.15869 Å^3
• 极化表面积: 78.95 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: 5
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.75
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 2