(4aS,7aR)-1-[(5-chlorothiophen-2-yl)methyl]-4-(2-methoxyethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 406231
• 分子式: C14H21ClN2O3S2
• 平均质量: 364.91114
• 单一同位素质量: 364.06821222
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1sc(cc1)Cl)CCOC
• Canonical SMILES: COCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccc(s1)Cl
• InChI: InChI=1S/C14H21ClN2O3S2/c1-20-7-6-16-4-5-17(8-11-2-3-14(15)21-11)13-10-22(18,19)9-12(13)16/h2-3,12-13H,4-10H2,1H3/t12-,13+/m1/s1
• InChIKey: PCUSRLZXCHOFJI-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(5-chlorothiophen-2-yl)methyl]-4-(2-methoxyethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(5-chlorothiophen-2-yl)methyl]-4-(2-methoxyethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(5-chloro-2-thienyl)methyl]-4-(2-methoxyethyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.80582595
• LogD (pH = 7.4): 1.170257
• Log P: 1.1775997
• 摩尔折射率: 87.4911 cm^3
• 极化性: 35.86872 Å^3
• 极化表面积: 49.85 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: 0.41
• LOG S: -1.2
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5