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

• ChemBase编号: 581321
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: N1(C(=O)c2[nH]c(cc2)CC)C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCC(=O)O
• Canonical SMILES: CCc1ccc([nH]1)C(=O)N1CC[C@@H]([C@@H](C1)CCC(=O)O)N1CCN(CC1)C
• InChI: InChI=1S/C20H32N4O3/c1-3-16-5-6-17(21-16)20(27)24-9-8-18(15(14-24)4-7-19(25)26)23-12-10-22(2)11-13-23/h5-6,15,18,21H,3-4,7-14H2,1-2H3,(H,25,26)/t15-,18+/m1/s1
• InChIKey: CMVIDPJRVJEFCL-QAPCUYQASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9326792
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8226099
• LogD (pH = 7.4): -1.8244634
• Log P: -1.8162137
• 摩尔折射率: 106.0248 cm^3
• 极化性: 40.539223 Å^3
• 极化表面积: 79.88 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: 5
• 质子供体: 2
• Log P: -0.96
• LOG S: -2.44
• 极化表面积: 79.88 Å^2
• 可自由旋转的化学键: 6