(4aS,7aR)-1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(2-methoxyethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 838262
• 分子式: C19H30N2O5S
• 平均质量: 398.5169
• 单一同位素质量: 398.18754307
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1cc(c(cc1)OC)OCC)CCOC
• Canonical SMILES: COCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccc(c(c1)OCC)OC
• InChI: InChI=1S/C19H30N2O5S/c1-4-26-19-11-15(5-6-18(19)25-3)12-21-8-7-20(9-10-24-2)16-13-27(22,23)14-17(16)21/h5-6,11,16-17H,4,7-10,12-14H2,1-3H3/t16-,17+/m1/s1
• InChIKey: MMWZPRMROIEYBZ-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(2-methoxyethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(2-methoxyethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(3-ethoxy-4-methoxybenzyl)-4-(2-methoxyethyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.10985494
• LogD (pH = 7.4): 0.5177859
• Log P: 0.536143
• 摩尔折射率: 104.3115 cm^3
• 极化性: 42.104645 Å^3
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.36
• LOG S: -1.41
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 8