3-[(3S,4R)-3-(propan-2-yl)-4-[4-(1H-pyrazol-1-yl)butanamido]pyrrolidin-1-yl]propanoic acid

• ChemBase ID: 382452
• Molecular Formular: C17H28N4O3
• Molecular Mass: 336.42922
• Monoisotopic Mass: 336.21614078
• SMILES: [C@H]1([C@H](CN(C1)CCC(=O)O)C(C)C)NC(=O)CCCn1nccc1
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C(C)C)CCC(=O)O)CCCn1cccn1
• InChI: InChI=1S/C17H28N4O3/c1-13(2)14-11-20(10-6-17(23)24)12-15(14)19-16(22)5-3-8-21-9-4-7-18-21/h4,7,9,13-15H,3,5-6,8,10-12H2,1-2H3,(H,19,22)(H,23,24)/t14-,15+/m1/s1
• InChIKey: LBKXDWVCQLOBSB-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3S,4R)-3-(propan-2-yl)-4-[4-(1H-pyrazol-1-yl)butanamido]pyrrolidin-1-yl]propanoic acid
• IUPAC Traditional name: 3-[(3S,4R)-3-isopropyl-4-[4-(pyrazol-1-yl)butanamido]pyrrolidin-1-yl]propanoic acid
• Synonyms: 3-((3S*,4R*)-3-isopropyl-4-{[4-(1H-pyrazol-1-yl)butanoyl]amino}-1-pyrrolidinyl)propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6853616
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.0201242
• LogD (pH = 7.4): -2.018841
• Log P: -2.0164208
• Molar Refractivity: 102.155 cm^3
• Polarizability: 35.46521 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.81
• LOG S: -2.35
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 9