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

• ChemBase编号: 333471
• 分子式: C17H22N4O3S
• 平均质量: 362.44658
• 单一同位素质量: 362.14126158
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3nc(oc3)C)CCN2Cc2cnccc2)C1
• Canonical SMILES: Cc1occ(n1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1cccnc1
• InChI: InChI=1S/C17H22N4O3S/c1-13-19-15(10-24-13)9-21-6-5-20(8-14-3-2-4-18-7-14)16-11-25(22,23)12-17(16)21/h2-4,7,10,16-17H,5-6,8-9,11-12H2,1H3/t16-,17+/m1/s1
• InChIKey: IZWHCURKHPJRCV-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.0061468
• LogD (pH = 7.4): -0.80831945
• Log P: -0.8051182
• 摩尔折射率: 92.6766 cm^3
• 极化性: 37.29772 Å^3
• 极化表面积: 79.54 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: 7
• 质子供体: 0
• Log P: -1.59
• LOG S: 0.44
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 4