(4aR,7aS)-1-(cyclopropylmethyl)-4-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 590001
• 分子式: C14H20N4O3S2
• 平均质量: 356.4636
• 单一同位素质量: 356.09768252
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(nns3)C)CCN([C@@H]2C1)CC1CC1
• Canonical SMILES: O=C(c1snnc1C)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC1CC1
• InChI: InChI=1S/C14H20N4O3S2/c1-9-13(22-16-15-9)14(19)18-5-4-17(6-10-2-3-10)11-7-23(20,21)8-12(11)18/h10-12H,2-8H2,1H3/t11-,12+/m1/s1
• InChIKey: XXSMZURTOKNUFB-NEPJUHHUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.5353792
• LogD (pH = 7.4): -0.46953425
• Log P: -0.46862674
• 摩尔折射率: 86.5377 cm^3
• 极化性: 33.957737 Å^3
• 极化表面积: 83.47 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: 0
• Log P: -0.36
• LOG S: -2.8
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 3