(4aS,7aR)-1-[1-(2-aminoethyl)-1H-1,2,3-triazole-4-carbonyl]-4-propanoyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 762272
• 分子式: C14H22N6O4S
• 平均质量: 370.42728
• 单一同位素质量: 370.14232421
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3nnn(c3)CCN)CCN([C@@H]2C1)C(=O)CC
• Canonical SMILES: NCCn1nnc(c1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)CC
• InChI: InChI=1S/C14H22N6O4S/c1-2-13(21)19-5-6-20(12-9-25(23,24)8-11(12)19)14(22)10-7-18(4-3-15)17-16-10/h7,11-12H,2-6,8-9,15H2,1H3/t11-,12+/m1/s1
• InChIKey: PEJUZMSOOVCORP-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[1-(2-aminoethyl)-1H-1,2,3-triazole-4-carbonyl]-4-propanoyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[1-(2-aminoethyl)-1,2,3-triazole-4-carbonyl]-4-propanoyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-(4-{[(4aS*,7aR*)-6,6-dioxido-4-propionylhexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}-1H-1,2,3-triazol-1-yl)ethanamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -5.5384665
• LogD (pH = 7.4): -4.7107215
• Log P: -2.5384703
• 摩尔折射率: 99.6584 cm^3
• 极化性: 34.93528 Å^3
• 极化表面积: 131.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -3.56
• LOG S: -0.17
• 极化表面积: 131.49 Å^2
• 可自由旋转的化学键: 4