(3S,4R)-3-ethyl-4-methyl-1-[6-(pyrrolidine-1-carbonyl)pyrazin-2-yl]piperidin-4-ol

• ChemBase编号: 630469
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: c1(nc(N2C[C@@H]([C@@](CC2)(O)C)CC)cnc1)C(=O)N1CCCC1
• Canonical SMILES: CC[C@H]1CN(CC[C@@]1(C)O)c1cncc(n1)C(=O)N1CCCC1
• InChI: InChI=1S/C17H26N4O2/c1-3-13-12-21(9-6-17(13,2)23)15-11-18-10-14(19-15)16(22)20-7-4-5-8-20/h10-11,13,23H,3-9,12H2,1-2H3/t13-,17+/m0/s1
• InChIKey: FXQXDBPTVARJRF-SUMWQHHRSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-3-ethyl-4-methyl-1-[6-(pyrrolidine-1-carbonyl)pyrazin-2-yl]piperidin-4-ol
• IUPAC传统名: (3S,4R)-3-ethyl-4-methyl-1-[6-(pyrrolidine-1-carbonyl)pyrazin-2-yl]piperidin-4-ol
• 别名: (3S*,4R*)-3-ethyl-4-methyl-1-[6-(pyrrolidin-1-ylcarbonyl)pyrazin-2-yl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.708241
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.85257024
• LogD (pH = 7.4): 0.852571
• Log P: 0.85257107
• 摩尔折射率: 89.907 cm^3
• 极化性: 33.797157 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.21
• LOG S: -2.56
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3