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

• ChemBase编号: 329739
• 分子式: C19H30N4O4
• 平均质量: 378.4659
• 单一同位素质量: 378.22670546
• SMILES: N1(C(=O)Cc2onc(c2)C)C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCC(=O)O
• Canonical SMILES: CN1CCN(CC1)[C@H]1CCN(C[C@H]1CCC(=O)O)C(=O)Cc1onc(c1)C
• InChI: InChI=1S/C19H30N4O4/c1-14-11-16(27-20-14)12-18(24)23-6-5-17(15(13-23)3-4-19(25)26)22-9-7-21(2)8-10-22/h11,15,17H,3-10,12-13H2,1-2H3,(H,25,26)/t15-,17+/m1/s1
• InChIKey: NZAPPSMEOYAVEO-WBVHZDCISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.242391
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.1543968
• LogD (pH = 7.4): -3.147586
• Log P: -3.1403646
• 摩尔折射率: 101.6772 cm^3
• 极化性: 39.066105 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: -0.78
• LOG S: -2.6
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 6