(4aS,7aR)-1-[(4-methoxy-3-methylphenyl)methyl]-4-propanoyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 834114
• 分子式: C18H26N2O4S
• 平均质量: 366.47504
• 单一同位素质量: 366.16132832
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)CC)CCN([C@H]2C1)Cc1cc(c(cc1)OC)C
• Canonical SMILES: CCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccc(c(c1)C)OC
• InChI: InChI=1S/C18H26N2O4S/c1-4-18(21)20-8-7-19(15-11-25(22,23)12-16(15)20)10-14-5-6-17(24-3)13(2)9-14/h5-6,9,15-16H,4,7-8,10-12H2,1-3H3/t15-,16+/m0/s1
• InChIKey: XKURTTAFNVOQOJ-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(4-methoxy-3-methylphenyl)methyl]-4-propanoyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(4-methoxy-3-methylphenyl)methyl]-4-propanoyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(4-methoxy-3-methylbenzyl)-4-propionyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• LogD (pH = 7.4): 0.8235085
• Log P: 0.8248334
• 摩尔折射率: 95.9955 cm^3
• 极化性: 38.49839 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7304727

Provided by Chembridge

• Log P: 1.49
• LOG S: -3.14
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0