(4aS,7aR)-1-[(1-cyclopentyl-1H-imidazol-5-yl)methyl]-4-(2-methoxyacetyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 424360
• 分子式: C18H28N4O4S
• 平均质量: 396.50432
• 单一同位素质量: 396.1831264
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)COC)CCN([C@H]2C1)Cc1n(cnc1)C1CCCC1
• Canonical SMILES: COCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cncn1C1CCCC1
• InChI: InChI=1S/C18H28N4O4S/c1-26-10-18(23)21-7-6-20(16-11-27(24,25)12-17(16)21)9-15-8-19-13-22(15)14-4-2-3-5-14/h8,13-14,16-17H,2-7,9-12H2,1H3/t16-,17+/m0/s1
• InChIKey: SBNADNKEGBWRGE-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(1-cyclopentyl-1H-imidazol-5-yl)methyl]-4-(2-methoxyacetyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(3-cyclopentylimidazol-4-yl)methyl]-4-(2-methoxyacetyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(1-cyclopentyl-1H-imidazol-5-yl)methyl]-4-(methoxyacetyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 19.766748
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.4999611
• LogD (pH = 7.4): -1.0567088
• Log P: -1.025665
• 摩尔折射率: 100.4598 cm^3
• 极化性: 40.174362 Å^3
• 极化表面积: 84.74 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: -0.51
• LOG S: -2.96
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 5