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

• ChemBase编号: 676055
• 分子式: C15H23N3O3S2
• 平均质量: 357.49142
• 单一同位素质量: 357.11808361
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(ncs3)C)CCN([C@@H]2C1)CC(C)C
• Canonical SMILES: CC(CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1scnc1C)C
• InChI: InChI=1S/C15H23N3O3S2/c1-10(2)6-17-4-5-18(13-8-23(20,21)7-12(13)17)15(19)14-11(3)16-9-22-14/h9-10,12-13H,4-8H2,1-3H3/t12-,13+/m1/s1
• InChIKey: PXQMHXWPNZRPNX-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.10832092
• LogD (pH = 7.4): 0.062477715
• Log P: 0.065154314
• 摩尔折射率: 89.2503 cm^3
• 极化性: 35.463684 Å^3
• 极化表面积: 70.58 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: 0
• Log P: -0.2
• LOG S: -2.95
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 3