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

• ChemBase编号: 463418
• 分子式: C20H32N4O4
• 平均质量: 392.49248
• 单一同位素质量: 392.24235552
• SMILES: c1(C(=O)N2C[C@H]([C@@H](N3CCN(CC3)C)CC2)CCC(=O)O)c(onc1CC)C
• Canonical SMILES: CCc1noc(c1C(=O)N1CC[C@@H]([C@@H](C1)CCC(=O)O)N1CCN(CC1)C)C
• InChI: InChI=1S/C20H32N4O4/c1-4-16-19(14(2)28-21-16)20(27)24-8-7-17(15(13-24)5-6-18(25)26)23-11-9-22(3)10-12-23/h15,17H,4-13H2,1-3H3,(H,25,26)/t15-,17+/m1/s1
• InChIKey: KPQJXHDENFFGNV-WBVHZDCISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9261367
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1475754
• LogD (pH = 7.4): -2.1534774
• Log P: -2.1413896
• 摩尔折射率: 107.5249 cm^3
• 极化性: 40.622456 Å^3
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.8
• LOG S: -2.69
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 6