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

• ChemBase编号: 477576
• 分子式: C17H21N3O2S2
• 平均质量: 363.49754
• 单一同位素质量: 363.10751893
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3cscc3)CCN2Cc2cnccc2)C1
• Canonical SMILES: O=S1(=O)C[C@@H]2[C@H](C1)N(CCN2Cc1cccnc1)Cc1cscc1
• InChI: InChI=1S/C17H21N3O2S2/c21-24(22)12-16-17(13-24)20(10-15-3-7-23-11-15)6-5-19(16)9-14-2-1-4-18-8-14/h1-4,7-8,11,16-17H,5-6,9-10,12-13H2/t16-,17+/m1/s1
• InChIKey: AFWNPQIAIQLPPO-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.29461
• LogD (pH = 7.4): 0.81593454
• Log P: 0.82889575
• 摩尔折射率: 95.1545 cm^3
• 极化性: 38.18113 Å^3

Provided by Chembridge

• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 0.13
• LOG S: 0.35