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

• ChemBase编号: 538450
• 分子式: C17H30N4O2S
• 平均质量: 354.5107
• 单一同位素质量: 354.20894722
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3n(ccn3)CCC)CCN2CC(C)C)C1
• Canonical SMILES: CCCn1ccnc1CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC(C)C
• InChI: InChI=1S/C17H30N4O2S/c1-4-6-19-7-5-18-17(19)11-21-9-8-20(10-14(2)3)15-12-24(22,23)13-16(15)21/h5,7,14-16H,4,6,8-13H2,1-3H3/t15-,16+/m1/s1
• InChIKey: RZSJHANPGDKHLK-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-methylpropyl)-4-[(1-propyl-1H-imidazol-2-yl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-methylpropyl)-4-[(1-propylimidazol-2-yl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-isobutyl-4-[(1-propyl-1H-imidazol-2-yl)methyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.7645203
• LogD (pH = 7.4): 0.7519842
• Log P: 0.8436591
• 摩尔折射率: 95.7883 cm^3
• 极化性: 38.61639 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.57
• LOG S: -2.12
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6