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

• ChemBase编号: 742749
• 分子式: C19H26N2O3S
• 平均质量: 362.48634
• 单一同位素质量: 362.1664137
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C3CCC3)CCN([C@H]2C1)CCc1ccccc1
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)CCc1ccccc1)C1CCC1
• InChI: InChI=1S/C19H26N2O3S/c22-19(16-7-4-8-16)21-12-11-20(10-9-15-5-2-1-3-6-15)17-13-25(23,24)14-18(17)21/h1-3,5-6,16-18H,4,7-14H2/t17-,18+/m0/s1
• InChIKey: HRVIBPUPABRDOJ-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-cyclobutanecarbonyl-4-(2-phenylethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-cyclobutanecarbonyl-4-(2-phenylethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(cyclobutylcarbonyl)-4-(2-phenylethyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0402223
• LogD (pH = 7.4): 1.277528
• Log P: 1.2815735
• 摩尔折射率: 96.6194 cm^3
• 极化性: 38.92116 Å^3
• 极化表面积: 57.69 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: 4
• 质子供体: 0
• Log P: 1.86
• LOG S: -3.43
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4