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

• ChemBase编号: 546615
• 分子式: C21H34N4O3
• 平均质量: 390.51966
• 单一同位素质量: 390.26309097
• SMILES: c1(C(=O)N2C[C@H]([C@@H](N3CCN(CC3)C)CC2)CCC(=O)O)n(ccc1)C(C)C
• Canonical SMILES: CN1CCN(CC1)[C@H]1CCN(C[C@H]1CCC(=O)O)C(=O)c1cccn1C(C)C
• InChI: InChI=1S/C21H34N4O3/c1-16(2)25-9-4-5-19(25)21(28)24-10-8-18(17(15-24)6-7-20(26)27)23-13-11-22(3)12-14-23/h4-5,9,16-18H,6-8,10-15H2,1-3H3,(H,26,27)/t17-,18+/m1/s1
• InChIKey: KJUQRBRAJQEUKV-MSOLQXFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8386307
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5463529
• LogD (pH = 7.4): -1.5503536
• Log P: -1.541227
• 摩尔折射率: 110.4152 cm^3
• 极化性: 42.374138 Å^3
• 极化表面积: 69.02 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: 1
• Log P: -0.61
• LOG S: -2.84
• 极化表面积: 69.02 Å^2
• 可自由旋转的化学键: 6