(4aR,7aS)-1-cyclobutanecarbonyl-4-{[4-(propan-2-yl)phenyl]methyl}-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 832311
• 分子式: C21H30N2O3S
• 平均质量: 390.5395
• 单一同位素质量: 390.19771383
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C3CCC3)CCN([C@H]2C1)Cc1ccc(cc1)C(C)C
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccc(cc1)C(C)C)C1CCC1
• InChI: InChI=1S/C21H30N2O3S/c1-15(2)17-8-6-16(7-9-17)12-22-10-11-23(21(24)18-4-3-5-18)20-14-27(25,26)13-19(20)22/h6-9,15,18-20H,3-5,10-14H2,1-2H3/t19-,20+/m0/s1
• InChIKey: ASUJTAPVYAPQTL-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-cyclobutanecarbonyl-4-{[4-(propan-2-yl)phenyl]methyl}-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-cyclobutanecarbonyl-4-[(4-isopropylphenyl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(cyclobutylcarbonyl)-4-(4-isopropylbenzyl)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): 2.1140327
• LogD (pH = 7.4): 2.2361202
• Log P: 2.2379215
• 摩尔折射率: 106.0552 cm^3
• 极化性: 42.594845 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: 2.85
• LOG S: -4.48
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4