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

• ChemBase编号: 861613
• 分子式: C18H23ClN2O4S
• 平均质量: 398.90422
• 单一同位素质量: 398.10670591
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)COc3c(Cl)cccc3)CCN([C@@H]2C1)CC1CC1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC1CC1)COc1ccccc1Cl
• InChI: InChI=1S/C18H23ClN2O4S/c19-14-3-1-2-4-17(14)25-10-18(22)21-8-7-20(9-13-5-6-13)15-11-26(23,24)12-16(15)21/h1-4,13,15-16H,5-12H2/t15-,16+/m1/s1
• InChIKey: JBCACVYWXHUKDB-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.514603
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.60986423
• LogD (pH = 7.4): 0.9392668
• Log P: 0.94559985
• 摩尔折射率: 97.9605 cm^3
• 极化性: 39.7859 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: 1.77
• LOG S: -3.62
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5