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

• ChemBase编号: 702502
• 分子式: C18H23ClN2O3S
• 平均质量: 382.90482
• 单一同位素质量: 382.11179129
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(Cl)cccc3)CCN([C@@H]2C1)CC=C(C)C
• Canonical SMILES: CC(=CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccccc1Cl)C
• InChI: InChI=1S/C18H23ClN2O3S/c1-13(2)7-8-20-9-10-21(17-12-25(23,24)11-16(17)20)18(22)14-5-3-4-6-15(14)19/h3-7,16-17H,8-12H2,1-2H3/t16-,17+/m1/s1
• InChIKey: HATSOWFJRVEIDC-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(2-chlorobenzoyl)-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-chlorobenzoyl)-4-(3-methylbut-2-en-1-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(2-chlorobenzoyl)-4-(3-methyl-2-buten-1-yl)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): 1.7852573
• LogD (pH = 7.4): 1.8624609
• Log P: 1.8635396
• 摩尔折射率: 99.8451 cm^3
• 极化性: 39.332928 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: 2.73
• LOG S: -4.32
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3