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

• ChemBase编号: 636146
• 分子式: C19H29N3O4S
• 平均质量: 395.51626
• 单一同位素质量: 395.18787742
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)N(C)C)CCN([C@H]2C1)CCOc1c(cc(cc1)C)C
• Canonical SMILES: Cc1ccc(c(c1)C)OCCN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)N(C)C
• InChI: InChI=1S/C19H29N3O4S/c1-14-5-6-18(15(2)11-14)26-10-9-21-7-8-22(19(23)20(3)4)17-13-27(24,25)12-16(17)21/h5-6,11,16-17H,7-10,12-13H2,1-4H3/t16-,17+/m0/s1
• InChIKey: SVISKILEZYTWSZ-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.74617034
• LogD (pH = 7.4): 0.8276294
• Log P: 0.8287733
• 摩尔折射率: 104.3563 cm^3
• 极化性: 41.411324 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.18
• LOG S: -3.94
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 4