1-[5,6-dimethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-4-hydroxypiperidine-4-carboxylic acid

• ChemBase编号: 665212
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: n1c(c(c(nc1N1CCCC1)C)C)N1CCC(C(=O)O)(CC1)O
• Canonical SMILES: OC(=O)C1(O)CCN(CC1)c1nc(nc(c1C)C)N1CCCC1
• InChI: InChI=1S/C16H24N4O3/c1-11-12(2)17-15(20-7-3-4-8-20)18-13(11)19-9-5-16(23,6-10-19)14(21)22/h23H,3-10H2,1-2H3,(H,21,22)
• InChIKey: CBPYBHKYSNVYSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5,6-dimethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-4-hydroxypiperidine-4-carboxylic acid
• IUPAC传统名: 1-[5,6-dimethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-4-hydroxypiperidine-4-carboxylic acid
• 别名: 1-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-4-hydroxypiperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3432064
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.55167985
• LogD (pH = 7.4): -0.82916987
• Log P: -0.5439212
• 摩尔折射率: 88.8614 cm^3
• 极化性: 32.495987 Å^3
• 极化表面积: 89.79 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: 5
• 质子供体: 2
• Log P: 1.48
• LOG S: -2.4
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 3