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

• ChemBase编号: 838688
• 分子式: C19H30N4O4
• 平均质量: 378.4659
• 单一同位素质量: 378.22670546
• SMILES: c1(C(=O)N2C[C@H]([C@@H](N3CCN(CC3)C)CC2)CCC(=O)O)c(onc1C)C
• Canonical SMILES: CN1CCN(CC1)[C@H]1CCN(C[C@H]1CCC(=O)O)C(=O)c1c(C)noc1C
• InChI: InChI=1S/C19H30N4O4/c1-13-18(14(2)27-20-13)19(26)23-7-6-16(15(12-23)4-5-17(24)25)22-10-8-21(3)9-11-22/h15-16H,4-12H2,1-3H3,(H,24,25)/t15-,16+/m1/s1
• InChIKey: XCYHWQWCTKEZPI-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9281616
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.8481426
• LogD (pH = 7.4): -2.8539774
• Log P: -2.8419259
• 摩尔折射率: 102.898 cm^3
• 极化性: 38.790936 Å^3
• 极化表面积: 90.12 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: 7
• 质子供体: 1
• Log P: -1.33
• LOG S: -2.13
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 5