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

• ChemBase编号: 697209
• 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)c3[nH]cc(c3)C)CCN([C@@H]2C1)Cc1ccncc1
• Canonical SMILES: Cc1c[nH]c(c1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccncc1
• InChI: InChI=1S/C18H22N4O3S/c1-13-8-15(20-9-13)18(23)22-7-6-21(10-14-2-4-19-5-3-14)16-11-26(24,25)12-17(16)22/h2-5,8-9,16-17,20H,6-7,10-12H2,1H3/t16-,17+/m1/s1
• InChIKey: NNDYQRPLJBVOSZ-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(4-methyl-1H-pyrrole-2-carbonyl)-4-(pyridin-4-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(4-methyl-1H-pyrrole-2-carbonyl)-4-(pyridin-4-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(4-methyl-1H-pyrrol-2-yl)carbonyl]-4-(4-pyridinylmethyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 14.729174
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.14129627
• LogD (pH = 7.4): -0.082447305
• Log P: -0.08164392
• 摩尔折射率: 98.0553 cm^3
• 极化性: 38.497787 Å^3
• 极化表面积: 86.37 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: 1
• Log P: -1.56
• LOG S: -0.61
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 3