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

• ChemBase编号: 722057
• 分子式: C20H28N2O4S
• 平均质量: 392.51232
• 单一同位素质量: 392.17697839
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)COc3c(c(ccc3)C)C)CCN([C@@H]2C1)CC1CC1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC1CC1)COc1cccc(c1C)C
• InChI: InChI=1S/C20H28N2O4S/c1-14-4-3-5-19(15(14)2)26-11-20(23)22-9-8-21(10-16-6-7-16)17-12-27(24,25)13-18(17)22/h3-5,16-18H,6-13H2,1-2H3/t17-,18+/m1/s1
• InChIKey: NUSWRZBAXHVOTM-MSOLQXFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.516575
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0326623
• LogD (pH = 7.4): 1.3620648
• Log P: 1.368398
• 摩尔折射率: 103.2381 cm^3
• 极化性: 41.378635 Å^3
• 极化表面积: 66.92 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: 2.14
• LOG S: -3.89
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5