(4aR,7aS)-1-(2-methoxyacetyl)-4-[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 827206
• 分子式: C13H21N5O4S
• 平均质量: 343.40194
• 单一同位素质量: 343.13142518
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)COC)CCN([C@H]2C1)Cc1nc(n[nH]1)C
• Canonical SMILES: COCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1[nH]nc(n1)C
• InChI: InChI=1S/C13H21N5O4S/c1-9-14-12(16-15-9)5-17-3-4-18(13(19)6-22-2)11-8-23(20,21)7-10(11)17/h10-11H,3-8H2,1-2H3,(H,14,15,16)/t10-,11+/m0/s1
• InChIKey: CSGLKENHMCPDQY-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-methoxyacetyl)-4-[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-methoxyacetyl)-4-[(5-methyl-2H-1,2,4-triazol-3-yl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(methoxyacetyl)-4-[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 8.532611
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.008676
• LogD (pH = 7.4): -2.0375285
• Log P: -2.0075405
• 摩尔折射率: 83.1305 cm^3
• 极化性: 32.740902 Å^3
• 极化表面积: 108.49 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: -1.18
• LOG S: -2.01
• 极化表面积: 108.49 Å^2
• 可自由旋转的化学键: 4