(4aR,7aS)-1-{2-[2-(pyrrolidin-1-yl)phenoxy]acetyl}-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 532408
• 分子式: C18H25N3O4S
• 平均质量: 379.4738
• 单一同位素质量: 379.1565773
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)COc3c(N4CCCC4)cccc3)CCN[C@H]2C1
• Canonical SMILES: O=C(N1CCN[C@@H]2[C@H]1CS(=O)(=O)C2)COc1ccccc1N1CCCC1
• InChI: InChI=1S/C18H25N3O4S/c22-18(21-10-7-19-14-12-26(23,24)13-16(14)21)11-25-17-6-2-1-5-15(17)20-8-3-4-9-20/h1-2,5-6,14,16,19H,3-4,7-13H2/t14-,16+/m0/s1
• InChIKey: OAMYPEKURJUFGC-GOEBONIOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.514492
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0419077
• LogD (pH = 7.4): -0.33135042
• Log P: -0.3082287
• 摩尔折射率: 97.8886 cm^3
• 极化性: 39.011257 Å^3
• 极化表面积: 78.95 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: 5
• 质子供体: 1
• Log P: 0.23
• LOG S: -3.47
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4