(3S,4R)-1-(6-methyl-2-propylpyrimidin-4-yl)-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 854790
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: N1(c2nc(nc(c2)C)CCC)C[C@H]([C@@H](C1)c1ccncc1)C(=O)O
• Canonical SMILES: CCCc1nc(C)cc(n1)N1C[C@H]([C@@H](C1)C(=O)O)c1ccncc1
• InChI: InChI=1S/C18H22N4O2/c1-3-4-16-20-12(2)9-17(21-16)22-10-14(15(11-22)18(23)24)13-5-7-19-8-6-13/h5-9,14-15H,3-4,10-11H2,1-2H3,(H,23,24)/t14-,15+/m0/s1
• InChIKey: BMPGFNJHLYPEHN-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(6-methyl-2-propylpyrimidin-4-yl)-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(6-methyl-2-propylpyrimidin-4-yl)-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-(6-methyl-2-propylpyrimidin-4-yl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7237077
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.17993823
• LogD (pH = 7.4): -0.27465525
• Log P: 0.21779928
• 摩尔折射率: 91.9448 cm^3
• 极化性: 34.579994 Å^3
• 极化表面积: 79.21 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: 5
• 质子供体: 1
• Log P: 1.66
• LOG S: -1.3
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 5