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

• ChemBase编号: 426758
• 分子式: C19H28N2O5S
• 平均质量: 396.50102
• 单一同位素质量: 396.17189301
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)COc3cc(OC)ccc3)CCN([C@@H]2C1)CC(C)C
• Canonical SMILES: COc1cccc(c1)OCC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC(C)C
• InChI: InChI=1S/C19H28N2O5S/c1-14(2)10-20-7-8-21(18-13-27(23,24)12-17(18)20)19(22)11-26-16-6-4-5-15(9-16)25-3/h4-6,9,14,17-18H,7-8,10-13H2,1-3H3/t17-,18+/m1/s1
• InChIKey: RLXZRLCSWNSAGU-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[2-(3-methoxyphenoxy)acetyl]-4-(2-methylpropyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[2-(3-methoxyphenoxy)acetyl]-4-(2-methylpropyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-isobutyl-4-[(3-methoxyphenoxy)acetyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 16.516968
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.22117738
• LogD (pH = 7.4): 0.6385718
• Log P: 0.64760983
• 摩尔折射率: 101.4211 cm^3
• 极化性: 41.11389 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.53
• LOG S: -3.4
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 6