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

• ChemBase编号: 680292
• 分子式: C18H25ClN2O3S
• 平均质量: 384.9207
• 单一同位素质量: 384.12744135
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(c(Cl)ccc3)C)CCN([C@@H]2C1)CC(C)C
• Canonical SMILES: CC(CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cccc(c1C)Cl)C
• InChI: InChI=1S/C18H25ClN2O3S/c1-12(2)9-20-7-8-21(17-11-25(23,24)10-16(17)20)18(22)14-5-4-6-15(19)13(14)3/h4-6,12,16-17H,7-11H2,1-3H3/t16-,17+/m1/s1
• InChIKey: JHELVAGEQJPFGP-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(3-chloro-2-methylbenzoyl)-4-(2-methylpropyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(3-chloro-2-methylbenzoyl)-4-(2-methylpropyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(3-chloro-2-methylbenzoyl)-4-isobutyloctahydrothieno[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): 1.8626696
• LogD (pH = 7.4): 2.2519078
• Log P: 2.260018
• 摩尔折射率: 99.5123 cm^3
• 极化性: 39.48834 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: 2.37
• LOG S: -4.03
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3