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

• ChemBase编号: 560496
• 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]2[C@@H](C1)N(CCN2CCC(=O)N1CCC(CC1)C)CCO
• Canonical SMILES: OCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)CCC(=O)N1CCC(CC1)C
• InChI: InChI=1S/C17H31N3O4S/c1-14-2-5-20(6-3-14)17(22)4-7-18-8-9-19(10-11-21)16-13-25(23,24)12-15(16)18/h14-16,21H,2-13H2,1H3/t15-,16+/m0/s1
• InChIKey: KUWQWYQQUJEQOM-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-hydroxyethyl)-4-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-hydroxyethyl)-4-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-[(4aR*,7aS*)-4-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-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): -2.3539422
• LogD (pH = 7.4): -1.4239694
• Log P: -1.3801312
• 摩尔折射率: 96.3629 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: -0.2
• LOG S: -3.06
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 5