(4aS,7aR)-1-[(2-chlorophenyl)methyl]-4-[(5-methylfuran-2-yl)methyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 477492
• 分子式: C19H23ClN2O3S
• 平均质量: 394.91552
• 单一同位素质量: 394.11179129
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3c(Cl)cccc3)CCN2Cc2oc(cc2)C)C1
• Canonical SMILES: Cc1ccc(o1)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccccc1Cl
• InChI: InChI=1S/C19H23ClN2O3S/c1-14-6-7-16(25-14)11-22-9-8-21(10-15-4-2-3-5-17(15)20)18-12-26(23,24)13-19(18)22/h2-7,18-19H,8-13H2,1H3/t18-,19+/m0/s1
• InChIKey: QAXPGDWVAFNTAW-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(2-chlorophenyl)methyl]-4-[(5-methylfuran-2-yl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(2-chlorophenyl)methyl]-4-[(5-methylfuran-2-yl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(2-chlorobenzyl)-4-[(5-methyl-2-furyl)methyl]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): 1.7132049
• LogD (pH = 7.4): 2.1212556
• Log P: 2.129979
• 摩尔折射率: 102.551 cm^3
• 极化性: 40.937016 Å^3
• 极化表面积: 53.76 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: 5
• 质子供体: 0
• Log P: 2.16
• LOG S: -2.92
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 4