(4aS,7aR)-1-(2-methyl-2-phenylpropanoyl)-4-(3-methylbut-2-en-1-yl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 542824
• 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)C(c3ccccc3)(C)C)CCN([C@@H]2C1)CC=C(C)C
• Canonical SMILES: CC(=CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)C(c1ccccc1)(C)C)C
• InChI: InChI=1S/C21H30N2O3S/c1-16(2)10-11-22-12-13-23(19-15-27(25,26)14-18(19)22)20(24)21(3,4)17-8-6-5-7-9-17/h5-10,18-19H,11-15H2,1-4H3/t18-,19+/m1/s1
• InChIKey: UHCRSYVPOHSCMM-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(2-methyl-2-phenylpropanoyl)-4-(3-methylbut-2-en-1-yl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(2-methyl-2-phenylpropanoyl)-4-(3-methylbut-2-en-1-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(3-methyl-2-buten-1-yl)-4-(2-methyl-2-phenylpropanoyl)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): 2.2399344
• LogD (pH = 7.4): 2.3372674
• Log P: 2.3386607
• 摩尔折射率: 108.1672 cm^3
• 极化性: 43.15788 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: 3.3
• LOG S: -4.87
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4