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

• ChemBase编号: 339979
• 分子式: C14H23N5O3S
• 平均质量: 341.42912
• 单一同位素质量: 341.15216062
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C(C)C)CCN([C@H]2C1)Cc1nc(n[nH]1)C
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1[nH]nc(n1)C)C(C)C
• InChI: InChI=1S/C14H23N5O3S/c1-9(2)14(20)19-5-4-18(6-13-15-10(3)16-17-13)11-7-23(21,22)8-12(11)19/h9,11-12H,4-8H2,1-3H3,(H,15,16,17)/t11-,12+/m0/s1
• InChIKey: UFWASBGMHVLVOR-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]-4-(2-methylpropanoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(5-methyl-2H-1,2,4-triazol-3-yl)methyl]-4-(2-methylpropanoyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-isobutyryl-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: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.59357256
• LogD (pH = 7.4): -0.6223286
• Log P: -0.5923393
• 摩尔折射率: 85.8785 cm^3
• 极化性: 33.821907 Å^3
• 极化表面积: 99.26 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: 6
• 质子供体: 1
• Log P: -0.15
• LOG S: -2.87
• 极化表面积: 99.26 Å^2
• 可自由旋转的化学键: 3