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

• ChemBase编号: 556154
• 分子式: C17H31N3O4S
• 平均质量: 373.51074
• 单一同位素质量: 373.20352749
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CC3CCN(CC3)CC)CCN([C@@H]2C1)CCO
• Canonical SMILES: OCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CC1CCN(CC1)CC
• InChI: InChI=1S/C17H31N3O4S/c1-2-18-5-3-14(4-6-18)11-17(22)20-8-7-19(9-10-21)15-12-25(23,24)13-16(15)20/h14-16,21H,2-13H2,1H3/t15-,16+/m1/s1
• InChIKey: UIZIXWKJKWRTLS-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[2-(1-ethylpiperidin-4-yl)acetyl]-4-(2-hydroxyethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[2-(1-ethylpiperidin-4-yl)acetyl]-4-(2-hydroxyethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-[(4aR*,7aS*)-4-[(1-ethylpiperidin-4-yl)acetyl]-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): -3.830275
• LogD (pH = 7.4): -2.0590568
• Log P: -1.6139925
• 摩尔折射率: 96.5939 cm^3
• 极化性: 38.955986 Å^3
• 极化表面积: 81.16 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: 6
• 质子供体: 1
• Log P: 0.11
• LOG S: -3.33
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 5