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

• ChemBase编号: 790150
• 分子式: C19H28N2O3S
• 平均质量: 364.50222
• 单一同位素质量: 364.18206377
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)CC(C)C)CCN([C@H]2C1)Cc1cc(ccc1)C
• Canonical SMILES: CC(CC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cccc(c1)C)C
• InChI: InChI=1S/C19H28N2O3S/c1-14(2)9-19(22)21-8-7-20(11-16-6-4-5-15(3)10-16)17-12-25(23,24)13-18(17)21/h4-6,10,14,17-18H,7-9,11-13H2,1-3H3/t17-,18+/m0/s1
• InChIKey: OBUIZTAMAPEWIK-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(3-methylbutanoyl)-4-[(3-methylphenyl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(3-methylbutanoyl)-4-[(3-methylphenyl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(3-methylbenzyl)-4-(3-methylbutanoyl)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): 1.538409
• LogD (pH = 7.4): 1.7113745
• Log P: 1.7140925
• 摩尔折射率: 98.6819 cm^3
• 极化性: 39.642723 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: 2.45
• LOG S: -3.95
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4