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

• ChemBase编号: 623773
• 分子式: C12H20N6O3S
• 平均质量: 328.3906
• 单一同位素质量: 328.13175953
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3nnn(c3)CCN)CCN([C@@H]2C1)C
• Canonical SMILES: NCCn1nnc(c1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C
• InChI: InChI=1S/C12H20N6O3S/c1-16-4-5-18(11-8-22(20,21)7-10(11)16)12(19)9-6-17(3-2-13)15-14-9/h6,10-11H,2-5,7-8,13H2,1H3/t10-,11+/m1/s1
• InChIKey: YTBAMUVGMKBCAR-MNOVXSKESA-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-methyl-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-methyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-(4-{[(4aS*,7aR*)-4-methyl-6,6-dioxidohexahydrothieno[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): -5.52226
• LogD (pH = 7.4): -4.638909
• Log P: -2.4659004
• 摩尔折射率: 90.7603 cm^3
• 极化性: 31.51083 Å^3
• 极化表面积: 114.42 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -3.47
• LOG S: 0.06
• 极化表面积: 114.42 Å^2
• 可自由旋转的化学键: 3