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

• ChemBase编号: 447153
• 分子式: C19H30N2O4S
• 平均质量: 382.5175
• 单一同位素质量: 382.19262845
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1cc(c(cc1)OC)COCC)CC
• Canonical SMILES: CCOCc1cc(ccc1OC)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC
• InChI: InChI=1S/C19H30N2O4S/c1-4-20-8-9-21(18-14-26(22,23)13-17(18)20)11-15-6-7-19(24-3)16(10-15)12-25-5-2/h6-7,10,17-18H,4-5,8-9,11-14H2,1-3H3/t17-,18+/m1/s1
• InChIKey: VIUOSSLRZBKWJK-MSOLQXFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.08085206
• LogD (pH = 7.4): 0.9375908
• Log P: 0.9733745
• 摩尔折射率: 103.1205 cm^3
• 极化性: 41.40312 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.07
• LOG S: -1.9
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7