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

• ChemBase编号: 458355
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: N1([C@@H]2[C@@H](CN(CC2)C/C=C/c2occc2)CCC(=O)O)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)[C@H]1CCN(C[C@H]1CCC(=O)O)C/C=C/c1ccco1
• InChI: InChI=1S/C20H31N3O3/c1-21-11-13-23(14-12-21)19-8-10-22(16-17(19)6-7-20(24)25)9-2-4-18-5-3-15-26-18/h2-5,15,17,19H,6-14,16H2,1H3,(H,24,25)/b4-2+/t17-,19+/m1/s1
• InChIKey: KFGUXXXJJCRGDF-CSGFNCJESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.8554041
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0926564
• LogD (pH = 7.4): -1.5063621
• Log P: -1.3304334
• 摩尔折射率: 104.0952 cm^3
• 极化性: 40.125267 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: 1.55
• LOG S: -5.23
• 极化表面积: 60.16 Å^2
• 可自由旋转的化学键: 7