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

• ChemBase编号: 559763
• 分子式: C18H26N6O2S
• 平均质量: 390.50304
• 单一同位素质量: 390.1837951
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3n(cnn3)C(C)C)CCN2Cc2ncccc2)C1
• Canonical SMILES: CC(n1cnnc1CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccccn1)C
• InChI: InChI=1S/C18H26N6O2S/c1-14(2)24-13-20-21-18(24)10-23-8-7-22(9-15-5-3-4-6-19-15)16-11-27(25,26)12-17(16)23/h3-6,13-14,16-17H,7-12H2,1-2H3/t16-,17+/m1/s1
• InChIKey: AXZDYPFPIIVLFK-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.95037854
• LogD (pH = 7.4): -0.8797461
• Log P: -0.8787705
• 摩尔折射率: 104.0886 cm^3
• 极化性: 40.924362 Å^3
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -0.4
• LOG S: -0.71
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 5