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

• ChemBase编号: 603193
• 分子式: C17H26N2O3S
• 平均质量: 338.46494
• 单一同位素质量: 338.1664137
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1cc(OC)ccc1)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cccc(c1)OC
• InChI: InChI=1S/C17H26N2O3S/c1-3-7-18-8-9-19(17-13-23(20,21)12-16(17)18)11-14-5-4-6-15(10-14)22-2/h4-6,10,16-17H,3,7-9,11-13H2,1-2H3/t16-,17+/m1/s1
• InChIKey: XNRUQCPMHABLCQ-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(3-methoxyphenyl)methyl]-4-propyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(3-methoxyphenyl)methyl]-4-propyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(3-methoxybenzyl)-4-propyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.12912461
• LogD (pH = 7.4): 1.1990398
• Log P: 1.2633122
• 摩尔折射率: 91.3288 cm^3
• 极化性: 37.027885 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.33
• LOG S: -1.8
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5