3-[(3R,4S)-1-[(4-acetyl-1-methyl-1H-pyrrol-2-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

• ChemBase编号: 785766
• 分子式: C21H34N4O3
• 平均质量: 390.51966
• 单一同位素质量: 390.26309097
• SMILES: c1(cn(c(c1)CN1C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCC(=O)O)C)C(=O)C
• Canonical SMILES: CN1CCN(CC1)[C@H]1CCN(C[C@H]1CCC(=O)O)Cc1cc(cn1C)C(=O)C
• InChI: InChI=1S/C21H34N4O3/c1-16(26)18-12-19(23(3)13-18)15-24-7-6-20(17(14-24)4-5-21(27)28)25-10-8-22(2)9-11-25/h12-13,17,20H,4-11,14-15H2,1-3H3,(H,27,28)/t17-,20+/m1/s1
• InChIKey: ZYWGNOWOKMFMPT-XLIONFOSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9175413
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.9606347
• LogD (pH = 7.4): -2.3925116
• Log P: -2.2581582
• 摩尔折射率: 111.3215 cm^3
• 极化性: 42.951805 Å^3
• 极化表面积: 69.02 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: -0.36
• LOG S: -3.81
• 极化表面积: 69.02 Å^2
• 可自由旋转的化学键: 7