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

• ChemBase编号: 374877
• 分子式: C17H23N5O2S
• 平均质量: 361.46182
• 单一同位素质量: 361.157246
• SMILES: S1(=O)(=O)C[C@H]2[C@H](N(Cc3ccccc3)CCN2Cc2n(cnn2)C)C1
• Canonical SMILES: Cn1cnnc1CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccccc1
• InChI: InChI=1S/C17H23N5O2S/c1-20-13-18-19-17(20)10-22-8-7-21(9-14-5-3-2-4-6-14)15-11-25(23,24)12-16(15)22/h2-6,13,15-16H,7-12H2,1H3/t15-,16+/m1/s1
• InChIKey: ZNGYRXUJKQQPPD-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 0
• Log P: 0.22
• LOG S: -1.01

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.0552851
• LogD (pH = 7.4): -0.52921665
• Log P: -0.51595294
• 摩尔折射率: 97.6003 cm^3
• 极化性: 38.13013 Å^3
• 极化表面积: 71.33 Å^2