3-[(3R,4S)-1-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

• ChemBase编号: 608758
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: N1([C@@H]2[C@@H](CN(C/C(=C/c3occc3)/C)CC2)CCC(=O)O)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)[C@H]1CCN(C[C@H]1CCC(=O)O)C/C(=C/c1ccco1)/C
• InChI: InChI=1S/C21H33N3O3/c1-17(14-19-4-3-13-27-19)15-23-8-7-20(18(16-23)5-6-21(25)26)24-11-9-22(2)10-12-24/h3-4,13-14,18,20H,5-12,15-16H2,1-2H3,(H,25,26)/b17-14+/t18-,20+/m1/s1
• InChIKey: GEYRYEQQFDPQMX-HFRUMSELSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-1-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• 别名: 3-[(3R*,4S*)-1-[(2E)-3-(2-furyl)-2-methylprop-2-en-1-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 1.8557036
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0551918
• LogD (pH = 7.4): -1.3765198
• Log P: -1.1301904
• 摩尔折射率: 108.3772 cm^3
• 极化性: 41.966087 Å^3
• 极化表面积: 60.16 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: 2.1
• LOG S: -5.8
• 极化表面积: 60.16 Å^2
• 可自由旋转的化学键: 7