(4aS,7aR)-1-(1-methyl-1H-pyrrole-2-carbonyl)-4-(pyridin-3-ylmethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 847812
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3n(ccc3)C)CCN([C@@H]2C1)Cc1cnccc1
• Canonical SMILES: Cn1cccc1C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1cccnc1
• InChI: InChI=1S/C18H22N4O3S/c1-20-7-3-5-15(20)18(23)22-9-8-21(11-14-4-2-6-19-10-14)16-12-26(24,25)13-17(16)22/h2-7,10,16-17H,8-9,11-13H2,1H3/t16-,17+/m1/s1
• InChIKey: BLISAGBBKWEDIM-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(1-methyl-1H-pyrrole-2-carbonyl)-4-(pyridin-3-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(1-methylpyrrole-2-carbonyl)-4-(pyridin-3-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(1-methyl-1H-pyrrol-2-yl)carbonyl]-4-(3-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): -0.41057235
• LogD (pH = 7.4): -0.3719051
• Log P: -0.37138924
• 摩尔折射率: 97.9108 cm^3
• 极化性: 38.495018 Å^3
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.56
• LOG S: -0.61
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 3