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

• ChemBase ID: 421679
• Molecular Formular: C21H32N4O3
• Molecular Mass: 388.50378
• Monoisotopic Mass: 388.2474409
• SMILES: c1(n(C2CC2)ccc1)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)c1cccn1C1CC1
• InChI: InChI=1S/C21H32N4O3/c1-22-11-13-23(14-12-22)18-8-10-24(15-16(18)4-7-20(26)27)21(28)19-3-2-9-25(19)17-5-6-17/h2-3,9,16-18H,4-8,10-15H2,1H3,(H,26,27)/t16-,18+/m1/s1
• InChIKey: NVRDFJSPPDDFAW-AEFFLSMTSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8383684
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8541677
• LogD (pH = 7.4): -1.8581761
• Log P: -1.8490452
• Molar Refractivity: 108.459 cm^3
• Polarizability: 41.651417 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: -1.23
• LOG S: -2.29
• Polar Surface Area: 69.02 Å^2
• Rotatable Bonds: 6