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

• ChemBase编号: 656815
• 分子式: C16H21N3O4S2
• 平均质量: 383.48564
• 单一同位素质量: 383.09734817
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(ncs3)C)CCN([C@@H]2C1)C(=O)C1CCC1
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1scnc1C)C1CCC1
• InChI: InChI=1S/C16H21N3O4S2/c1-10-14(24-9-17-10)16(21)19-6-5-18(15(20)11-3-2-4-11)12-7-25(22,23)8-13(12)19/h9,11-13H,2-8H2,1H3/t12-,13+/m1/s1
• InChIKey: QNCMOLVKLNTLON-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-cyclobutanecarbonyl-4-(4-methyl-1,3-thiazole-5-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-cyclobutanecarbonyl-4-(4-methyl-1,3-thiazole-5-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(cyclobutylcarbonyl)-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): -0.7279042
• LogD (pH = 7.4): -0.72788984
• Log P: -0.72788966
• 摩尔折射率: 91.7775 cm^3
• 极化性: 36.348618 Å^3
• 极化表面积: 87.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.3
• LOG S: -2.2
• 极化表面积: 87.65 Å^2
• 可自由旋转的化学键: 2