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

• ChemBase编号: 549685
• 分子式: C17H27N5O3S
• 平均质量: 381.49298
• 单一同位素质量: 381.18346075
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CN3CCCC3)CCN([C@@H]2C1)Cc1c(nc[nH]1)C
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1[nH]cnc1C)CN1CCCC1
• InChI: InChI=1S/C17H27N5O3S/c1-13-14(19-12-18-13)8-21-6-7-22(16-11-26(24,25)10-15(16)21)17(23)9-20-4-2-3-5-20/h12,15-16H,2-11H2,1H3,(H,18,19)/t15-,16+/m1/s1
• InChIKey: KYEMVVYXGXLLHM-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.055382
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.384383
• LogD (pH = 7.4): -2.063355
• Log P: -2.0012553
• 摩尔折射率: 98.258 cm^3
• 极化性: 39.149773 Å^3
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.65
• LOG S: -2.74
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 4