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

• ChemBase编号: 457515
• 分子式: C17H21N3O3S
• 平均质量: 347.43194
• 单一同位素质量: 347.13036255
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3cocc3)CCN2Cc2ccncc2)C1
• Canonical SMILES: O=S1(=O)C[C@@H]2[C@H](C1)N(CCN2Cc1ccncc1)Cc1cocc1
• InChI: InChI=1S/C17H21N3O3S/c21-24(22)12-16-17(13-24)20(10-15-3-8-23-11-15)7-6-19(16)9-14-1-4-18-5-2-14/h1-5,8,11,16-17H,6-7,9-10,12-13H2/t16-,17+/m1/s1
• InChIKey: WZWUCFMYLWMIRU-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(furan-3-ylmethyl)-4-(pyridin-4-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(furan-3-ylmethyl)-4-(pyridin-4-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(3-furylmethyl)-4-(4-pyridinylmethyl)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): -0.24612962
• LogD (pH = 7.4): 0.1795709
• Log P: 0.18869932
• 摩尔折射率: 90.5621 cm^3
• 极化性: 36.39867 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.38
• LOG S: 0.46
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 4