3-[(3R,4S)-1-(2-methyl-6-propylpyrimidin-4-yl)-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid

• ChemBase编号: 850803
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: c1(N2C[C@H]([C@@H](N3CCOCC3)CC2)CCC(=O)O)nc(nc(c1)CCC)C
• Canonical SMILES: CCCc1cc(nc(n1)C)N1CC[C@@H]([C@@H](C1)CCC(=O)O)N1CCOCC1
• InChI: InChI=1S/C20H32N4O3/c1-3-4-17-13-19(22-15(2)21-17)24-8-7-18(23-9-11-27-12-10-23)16(14-24)5-6-20(25)26/h13,16,18H,3-12,14H2,1-2H3,(H,25,26)/t16-,18+/m1/s1
• InChIKey: PUSRMUKDWMUUCL-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(2-methyl-6-propylpyrimidin-4-yl)-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-1-(2-methyl-6-propylpyrimidin-4-yl)-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid
• 别名: 3-[(3R*,4S*)-1-(2-methyl-6-propylpyrimidin-4-yl)-4-morpholin-4-ylpiperidin-3-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.5933955
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.5661765
• LogD (pH = 7.4): -0.58637625
• Log P: -0.6043769
• 摩尔折射率: 105.7176 cm^3
• 极化性: 40.276325 Å^3
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.49
• LOG S: -5.29
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 7