(3S,4R)-1-[5,6-dimethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-4-methylpiperidine-3,4-diol

• ChemBase编号: 696783
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: n1c(N2C[C@@H]([C@@](CC2)(O)C)O)c(c(nc1N1CCCC1)C)C
• Canonical SMILES: O[C@H]1CN(CC[C@@]1(C)O)c1nc(nc(c1C)C)N1CCCC1
• InChI: InChI=1S/C16H26N4O2/c1-11-12(2)17-15(19-7-4-5-8-19)18-14(11)20-9-6-16(3,22)13(21)10-20/h13,21-22H,4-10H2,1-3H3/t13-,16+/m0/s1
• InChIKey: JTRNLWFLOHCFOJ-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[5,6-dimethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-4-methylpiperidine-3,4-diol
• IUPAC传统名: (3S,4R)-1-[5,6-dimethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-4-methylpiperidine-3,4-diol
• 别名: (3S*,4R*)-1-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-4-methylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.468178
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.11545678
• LogD (pH = 7.4): 1.2110983
• Log P: 1.4979973
• 摩尔折射率: 88.4723 cm^3
• 极化性: 32.559284 Å^3
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.12
• LOG S: -3.25
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 2