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

• ChemBase ID: 546615
• Molecular Formular: C21H34N4O3
• Molecular Mass: 390.51966
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[1-(propan-2-yl)-1H-pyrrole-2-carbonyl]piperidin-3-yl]propanoic acid
• IUPAC Traditional name: 3-[(3R,4S)-1-(1-isopropylpyrrole-2-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• Synonyms: 3-[(3R*,4S*)-1-[(1-isopropyl-1H-pyrrol-2-yl)carbonyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8386307
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5463529
• LogD (pH = 7.4): -1.5503536
• Log P: -1.541227
• Molar Refractivity: 110.4152 cm^3
• Polarizability: 42.374138 Å^3
• Polar Surface Area: 69.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.61
• LOG S: -2.84
• Polar Surface Area: 69.02 Å^2
• Rotatable Bonds: 6