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

• ChemBase编号: 413259
• 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]2[C@@H](N(C(=O)c3nc(sc3)C)CCN2C(=O)C2CCC2)C1
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1csc(n1)C)C1CCC1
• InChI: InChI=1S/C16H21N3O4S2/c1-10-17-12(7-24-10)16(21)19-6-5-18(15(20)11-3-2-4-11)13-8-25(22,23)9-14(13)19/h7,11,13-14H,2-6,8-9H2,1H3/t13-,14+/m1/s1
• InChIKey: OTQIAXDPNWQBSD-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-cyclobutanecarbonyl-4-(2-methyl-1,3-thiazole-4-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-cyclobutanecarbonyl-4-(2-methyl-1,3-thiazole-4-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(cyclobutylcarbonyl)-4-[(2-methyl-1,3-thiazol-4-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): -0.48278782
• LogD (pH = 7.4): -0.4827842
• Log P: -0.48278418
• 摩尔折射率: 91.4706 cm^3
• 极化性: 36.34646 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: -1.1
• LOG S: -2.37
• 极化表面积: 87.65 Å^2
• 可自由旋转的化学键: 2