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

• ChemBase编号: 624483
• 分子式: C20H31N3O4
• 平均质量: 377.47784
• 单一同位素质量: 377.23145649
• SMILES: c1(C(=O)N2C[C@H]([C@@H](N3CCN(CC3)C)CC2)CCC(=O)O)c(oc(c1)C)C
• Canonical SMILES: CN1CCN(CC1)[C@H]1CCN(C[C@H]1CCC(=O)O)C(=O)c1cc(oc1C)C
• InChI: InChI=1S/C20H31N3O4/c1-14-12-17(15(2)27-14)20(26)23-7-6-18(16(13-23)4-5-19(24)25)22-10-8-21(3)9-11-22/h12,16,18H,4-11,13H2,1-3H3,(H,24,25)/t16-,18+/m1/s1
• InChIKey: SVSDOWXVEFBRSU-AEFFLSMTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.1038547
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.007315
• LogD (pH = 7.4): -2.0071192
• Log P: -1.9978993
• 摩尔折射率: 104.5276 cm^3
• 极化性: 39.644142 Å^3
• 极化表面积: 77.23 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: 6
• 质子供体: 1
• Log P: 0.61
• LOG S: -2.47
• 极化表面积: 77.23 Å^2
• 可自由旋转的化学键: 5