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

• ChemBase编号: 856975
• 分子式: C21H34N4O3
• 平均质量: 390.51966
• 单一同位素质量: 390.26309097
• SMILES: c1(c(n(c(c1)C)C)C)C(=O)N1C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCC(=O)O
• Canonical SMILES: CN1CCN(CC1)[C@H]1CCN(C[C@H]1CCC(=O)O)C(=O)c1cc(n(c1C)C)C
• InChI: InChI=1S/C21H34N4O3/c1-15-13-18(16(2)23(15)4)21(28)25-8-7-19(17(14-25)5-6-20(26)27)24-11-9-22(3)10-12-24/h13,17,19H,5-12,14H2,1-4H3,(H,26,27)/t17-,19+/m1/s1
• InChIKey: NEAKYYUMCDWSJH-MJGOQNOKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8655715
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8407416
• LogD (pH = 7.4): -1.8452396
• Log P: -1.8353101
• 摩尔折射率: 111.6697 cm^3
• 极化性: 42.221 Å^3
• 极化表面积: 69.02 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: 5
• 质子供体: 1
• Log P: -0.2
• LOG S: -3.19
• 极化表面积: 69.02 Å^2
• 可自由旋转的化学键: 5