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

• ChemBase编号: 628367
• 分子式: C21H30N2O3S
• 平均质量: 390.5395
• 单一同位素质量: 390.19771383
• SMILES: C1(C(C1(C)C)(C)C)C(=O)N1[C@@H]2[C@H](N(CC1)Cc1ccccc1)CS(=O)(=O)C2
• Canonical SMILES: O=C(C1C(C1(C)C)(C)C)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccccc1
• InChI: InChI=1S/C21H30N2O3S/c1-20(2)18(21(20,3)4)19(24)23-11-10-22(12-15-8-6-5-7-9-15)16-13-27(25,26)14-17(16)23/h5-9,16-18H,10-14H2,1-4H3/t16-,17+/m1/s1
• InChIKey: UTGLYRGBWSYWOW-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-benzyl-4-(2,2,3,3-tetramethylcyclopropanecarbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-benzyl-4-(2,2,3,3-tetramethylcyclopropanecarbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-benzyl-4-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]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): 1.5919704
• LogD (pH = 7.4): 1.7205635
• Log P: 1.7224761
• 摩尔折射率: 105.3108 cm^3
• 极化性: 42.67325 Å^3
• 极化表面积: 57.69 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: 4
• 质子供体: 0
• Log P: 3.01
• LOG S: -4.62
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3