3-[(3R,4S)-1-[(2-ethylpyrimidin-5-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

• ChemBase编号: 374700
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: N1([C@@H]2[C@@H](CN(Cc3cnc(nc3)CC)CC2)CCC(=O)O)CCN(CC1)C
• Canonical SMILES: CCc1ncc(cn1)CN1CC[C@@H]([C@@H](C1)CCC(=O)O)N1CCN(CC1)C
• InChI: InChI=1S/C20H33N5O2/c1-3-19-21-12-16(13-22-19)14-24-7-6-18(17(15-24)4-5-20(26)27)25-10-8-23(2)9-11-25/h12-13,17-18H,3-11,14-15H2,1-2H3,(H,26,27)/t17-,18+/m1/s1
• InChIKey: VYIMHMJOVMRGTQ-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-[(2-ethylpyrimidin-5-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-1-[(2-ethylpyrimidin-5-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• 别名: 3-[(3R*,4S*)-1-[(2-ethylpyrimidin-5-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.785415
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.6980286
• LogD (pH = 7.4): -2.1430707
• Log P: -1.9838779
• 摩尔折射率: 107.3013 cm^3
• 极化性: 41.558064 Å^3
• 极化表面积: 72.8 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: 7
• 质子供体: 1
• Log P: -0.53
• LOG S: -3.56
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 7