(4aR,7aS)-1-(2-hydroxyethyl)-4-[3-oxo-3-(pyrrolidin-1-yl)propyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 656752
• 分子式: C15H27N3O4S
• 平均质量: 345.45758
• 单一同位素质量: 345.17222736
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2CCC(=O)N1CCCC1)CCO
• Canonical SMILES: OCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)CCC(=O)N1CCCC1
• InChI: InChI=1S/C15H27N3O4S/c19-10-9-17-8-7-16(13-11-23(21,22)12-14(13)17)6-3-15(20)18-4-1-2-5-18/h13-14,19H,1-12H2/t13-,14+/m0/s1
• InChIKey: XCNSZXVTKKWWFU-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-hydroxyethyl)-4-[3-oxo-3-(pyrrolidin-1-yl)propyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-hydroxyethyl)-4-[3-oxo-3-(pyrrolidin-1-yl)propyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-[(4aR*,7aS*)-6,6-dioxido-4-(3-oxo-3-pyrrolidin-1-ylpropyl)hexahydrothieno[3,4-b]pyrazin-1(2H)-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.592457
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.08553
• LogD (pH = 7.4): -2.1555572
• Log P: -2.111719
• 摩尔折射率: 87.2133 cm^3
• 极化性: 35.291615 Å^3
• 极化表面积: 81.16 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: 1
• Log P: -1.26
• LOG S: -1.95
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 5