(4aR,7aS)-1-(2-methoxyethyl)-4-{[2-(methylamino)-1,3-thiazol-4-yl]methyl}-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 782456
• 分子式: C14H24N4O3S2
• 平均质量: 360.49536
• 单一同位素质量: 360.12898265
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1nc(sc1)NC)CCOC
• Canonical SMILES: COCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1csc(n1)NC
• InChI: InChI=1S/C14H24N4O3S2/c1-15-14-16-11(8-22-14)7-18-4-3-17(5-6-21-2)12-9-23(19,20)10-13(12)18/h8,12-13H,3-7,9-10H2,1-2H3,(H,15,16)/t12-,13+/m1/s1
• InChIKey: MZXWFNPZDCFMOZ-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-methoxyethyl)-4-{[2-(methylamino)-1,3-thiazol-4-yl]methyl}-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-methoxyethyl)-4-{[2-(methylamino)-1,3-thiazol-4-yl]methyl}-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 4-{[(4aS*,7aR*)-4-(2-methoxyethyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]methyl}-N-methyl-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 16.687513
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.0338194
• LogD (pH = 7.4): -0.61701804
• Log P: -0.6080296
• 摩尔折射率: 90.9898 cm^3
• 极化性: 36.035576 Å^3
• 极化表面积: 74.77 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: -1.55
• LOG S: 0.44
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6