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

• ChemBase编号: 471242
• 分子式: C15H21N3O3S2
• 平均质量: 355.47554
• 单一同位素质量: 355.10243355
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C3CCC3)CCN([C@H]2C1)Cc1nccs1
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1nccs1)C1CCC1
• InChI: InChI=1S/C15H21N3O3S2/c19-15(11-2-1-3-11)18-6-5-17(8-14-16-4-7-22-14)12-9-23(20,21)10-13(12)18/h4,7,11-13H,1-3,5-6,8-10H2/t12-,13+/m0/s1
• InChIKey: CTXNGTAQBGVNRQ-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-cyclobutanecarbonyl-4-(1,3-thiazol-2-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-cyclobutanecarbonyl-4-(1,3-thiazol-2-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(cyclobutylcarbonyl)-4-(1,3-thiazol-2-ylmethyl)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): -0.27898213
• LogD (pH = 7.4): -0.27517715
• Log P: -0.27512842
• 摩尔折射率: 86.3998 cm^3
• 极化性: 35.020565 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: 1.49
• LOG S: -3.06
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 3