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

• ChemBase编号: 545409
• 分子式: C14H22N2O3S2
• 平均质量: 330.46608
• 单一同位素质量: 330.10718457
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1cscc1)CCOC
• Canonical SMILES: COCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccsc1
• InChI: InChI=1S/C14H22N2O3S2/c1-19-6-5-15-3-4-16(8-12-2-7-20-9-12)14-11-21(17,18)10-13(14)15/h2,7,9,13-14H,3-6,8,10-11H2,1H3/t13-,14+/m1/s1
• InChIKey: JJANVDVMJOCAMZ-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-methoxyethyl)-4-(thiophen-3-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-methoxyethyl)-4-(thiophen-3-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(2-methoxyethyl)-4-(3-thienylmethyl)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): -0.40077293
• LogD (pH = 7.4): 0.25510904
• Log P: 0.27511954
• 摩尔折射率: 83.7423 cm^3
• 极化性: 33.893154 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: -0.23
• LOG S: -0.41
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5