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

• ChemBase编号: 614330
• 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)CCc3cc(OC)ccc3)CCN([C@@H]2C1)CCO
• Canonical SMILES: OCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CCc1cccc(c1)OC
• InChI: InChI=1S/C18H26N2O5S/c1-25-15-4-2-3-14(11-15)5-6-18(22)20-8-7-19(9-10-21)16-12-26(23,24)13-17(16)20/h2-4,11,16-17,21H,5-10,12-13H2,1H3/t16-,17+/m1/s1
• InChIKey: KDRCDRRDXDTKGK-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.592457
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.60632724
• LogD (pH = 7.4): -0.52591825
• Log P: -0.52479047
• 摩尔折射率: 97.33 cm^3
• 极化性: 39.223984 Å^3
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.85
• LOG S: -2.71
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 6