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

• ChemBase编号: 529725
• 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)N(C)C)CCN([C@H]2C1)CCCOc1ccccc1
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)CCCOc1ccccc1)N(C)C
• InChI: InChI=1S/C18H27N3O4S/c1-19(2)18(22)21-11-10-20(16-13-26(23,24)14-17(16)21)9-6-12-25-15-7-4-3-5-8-15/h3-5,7-8,16-17H,6,9-14H2,1-2H3/t16-,17+/m0/s1
• InChIKey: SAUWMBOBXYMGJR-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-N,N-dimethyl-6,6-dioxo-4-(3-phenoxypropyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• IUPAC传统名: (4aR,7aS)-N,N-dimethyl-6,6-dioxo-4-(3-phenoxypropyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• 别名: (4aR*,7aS*)-N,N-dimethyl-4-(3-phenoxypropyl)hexahydrothieno[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): -0.28096732
• LogD (pH = 7.4): -0.14023434
• Log P: -0.13810973
• 摩尔折射率: 99.1393 cm^3
• 极化性: 39.72624 Å^3
• 极化表面积: 70.16 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: 5
• 质子供体: 0
• Log P: 1.69
• LOG S: -3.42
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 5