(4aR,7aS)-1-(2-hydroxyethyl)-4-(2,4,5-trimethylbenzoyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 331501
• 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)c3cc(c(cc3C)C)C)CCN([C@@H]2C1)CCO
• Canonical SMILES: OCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cc(C)c(cc1C)C
• InChI: InChI=1S/C18H26N2O4S/c1-12-8-14(3)15(9-13(12)2)18(22)20-5-4-19(6-7-21)16-10-25(23,24)11-17(16)20/h8-9,16-17,21H,4-7,10-11H2,1-3H3/t16-,17+/m1/s1
• InChIKey: NHYOQDZNFCWINO-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-hydroxyethyl)-4-(2,4,5-trimethylbenzoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-hydroxyethyl)-4-(2,4,5-trimethylbenzoyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-[(4aR*,7aS*)-6,6-dioxido-4-(2,4,5-trimethylbenzoyl)hexahydrothieno[3,4-b]pyrazin-1(2H)-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.592457
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6799567
• LogD (pH = 7.4): 0.7474784
• Log P: 0.74841094
• 摩尔折射率: 97.338 cm^3
• 极化性: 38.08357 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.82
• LOG S: -2.57
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3