(4aR,7aS)-1-(cyclopropylmethyl)-4-(4-methyl-1H-imidazole-5-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 543373
• 分子式: C15H22N4O3S
• 平均质量: 338.42518
• 单一同位素质量: 338.14126158
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(nc[nH]3)C)CCN([C@@H]2C1)CC1CC1
• Canonical SMILES: O=C(c1[nH]cnc1C)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC1CC1
• InChI: InChI=1S/C15H22N4O3S/c1-10-14(17-9-16-10)15(20)19-5-4-18(6-11-2-3-11)12-7-23(21,22)8-13(12)19/h9,11-13H,2-8H2,1H3,(H,16,17)/t12-,13+/m1/s1
• InChIKey: HDIBNUXMGFVJDG-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.912273
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7908446
• LogD (pH = 7.4): -1.3956288
• Log P: -1.3882726
• 摩尔折射率: 85.2879 cm^3
• 极化性: 33.758995 Å^3
• 极化表面积: 86.37 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: 5
• 质子供体: 1
• Log P: -0.37
• LOG S: -2.66
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 3