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

• ChemBase编号: 437351
• 分子式: C16H27N5O2S
• 平均质量: 353.48288
• 单一同位素质量: 353.18854613
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3n(cnn3)C(C)C)CCN2CC2CC2)C1
• Canonical SMILES: CC(n1cnnc1CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC1CC1)C
• InChI: InChI=1S/C16H27N5O2S/c1-12(2)21-11-17-18-16(21)8-20-6-5-19(7-13-3-4-13)14-9-24(22,23)10-15(14)20/h11-15H,3-10H2,1-2H3/t14-,15+/m1/s1
• InChIKey: FHDPXXZVLNHCIZ-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(cyclopropylmethyl)-4-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(cyclopropylmethyl)-4-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(cyclopropylmethyl)-4-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]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): -1.6925882
• LogD (pH = 7.4): -0.7338947
• Log P: -0.6864658
• 摩尔折射率: 94.0971 cm^3
• 极化性: 37.03412 Å^3
• 极化表面积: 71.33 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: 6
• 质子供体: 0
• Log P: 0.39
• LOG S: -1.1
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5