(8R,9aS)-2-[2-(tert-butylsulfanyl)ethyl]-8-hydroxy-octahydro-1H-pyrido[1,2-a]piperazine-1,4-dione

• ChemBase编号: 583362
• 分子式: C14H24N2O3S
• 平均质量: 300.41696
• 单一同位素质量: 300.15076364
• SMILES: N12[C@H](C(=O)N(CC1=O)CCSC(C)(C)C)C[C@@H](CC2)O
• Canonical SMILES: O[C@@H]1CCN2[C@@H](C1)C(=O)N(CC2=O)CCSC(C)(C)C
• InChI: InChI=1S/C14H24N2O3S/c1-14(2,3)20-7-6-15-9-12(18)16-5-4-10(17)8-11(16)13(15)19/h10-11,17H,4-9H2,1-3H3/t10-,11+/m1/s1
• InChIKey: AQUDITIALDONFU-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: (8R,9aS)-2-[2-(tert-butylsulfanyl)ethyl]-8-hydroxy-octahydro-1H-pyrido[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (8R,9aS)-2-[2-(tert-butylsulfanyl)ethyl]-8-hydroxy-hexahydropyrido[1,2-a]piperazine-1,4-dione
• 别名: (8R*,9aS*)-2-[2-(tert-butylthio)ethyl]-8-hydroxytetrahydro-2H-pyrido[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 15.14829
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.69820356
• LogD (pH = 7.4): -0.69820356
• Log P: -0.69820356
• 摩尔折射率: 79.9491 cm^3
• 极化性: 31.196896 Å^3
• 极化表面积: 60.85 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: 3
• 质子供体: 1
• Log P: 0.59
• LOG S: -1.9
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4