(4aS,7aR)-1-(3,5-dimethoxybenzoyl)-4-propyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 456967
• 分子式: C18H26N2O5S
• 平均质量: 382.47444
• 单一同位素质量: 382.15624294
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc(cc(c3)OC)OC)CCN([C@@H]2C1)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cc(OC)cc(c1)OC
• InChI: InChI=1S/C18H26N2O5S/c1-4-5-19-6-7-20(17-12-26(22,23)11-16(17)19)18(21)13-8-14(24-2)10-15(9-13)25-3/h8-10,16-17H,4-7,11-12H2,1-3H3/t16-,17+/m1/s1
• InChIKey: XZNJWLFDCBJDRO-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(3,5-dimethoxybenzoyl)-4-propyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(3,5-dimethoxybenzoyl)-4-propyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(3,5-dimethoxybenzoyl)-4-propyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.2345311
• LogD (pH = 7.4): 0.45848337
• Log P: 0.46223658
• 摩尔折射率: 98.1211 cm^3
• 极化性: 39.068913 Å^3
• 极化表面积: 76.15 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: 6
• 质子供体: 0
• Log P: 1.78
• LOG S: -3.51
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 5