(4aS,7aR)-1-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-4-(pyridin-2-ylmethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 715802
• 分子式: C18H25N5O3S
• 平均质量: 391.4878
• 单一同位素质量: 391.16781069
• SMILES: S1(=O)(=O)C[C@H]2[C@H](N(Cc3ncccc3)CCN2Cc2nc(on2)C(C)C)C1
• Canonical SMILES: CC(c1onc(n1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccccn1)C
• InChI: InChI=1S/C18H25N5O3S/c1-13(2)18-20-17(21-26-18)10-23-8-7-22(9-14-5-3-4-6-19-14)15-11-27(24,25)12-16(15)23/h3-6,13,15-16H,7-12H2,1-2H3/t15-,16+/m1/s1
• InChIKey: VCSCHISLPNEIRP-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-4-(pyridin-2-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-4-(pyridin-2-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-4-(pyridin-2-ylmethyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.8500365
• LogD (pH = 7.4): 0.9011433
• Log P: 0.9018353
• 摩尔折射率: 101.2954 cm^3
• 极化性: 40.12282 Å^3
• 极化表面积: 92.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: -0.02
• LOG S: 0.27
• 极化表面积: 92.43 Å^2
• 可自由旋转的化学键: 5