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

• ChemBase编号: 832103
• 分子式: C19H26N2O4S
• 平均质量: 378.48574
• 单一同位素质量: 378.16132832
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C3CCC3)CCN([C@H]2C1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C1CCC1
• InChI: InChI=1S/C19H26N2O4S/c1-25-16-7-2-4-14(10-16)11-20-8-9-21(19(22)15-5-3-6-15)18-13-26(23,24)12-17(18)20/h2,4,7,10,15,17-18H,3,5-6,8-9,11-13H2,1H3/t17-,18+/m0/s1
• InChIKey: PTOAZIXFPWESKE-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-cyclobutanecarbonyl-4-[(3-methoxyphenyl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-cyclobutanecarbonyl-4-[(3-methoxyphenyl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(cyclobutylcarbonyl)-4-(3-methoxybenzyl)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): 0.7681994
• LogD (pH = 7.4): 0.83432937
• Log P: 0.8352411
• 摩尔折射率: 98.3276 cm^3
• 极化性: 39.68827 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.43
• LOG S: -3.18
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4