3-[(3S,4R)-3-cyclopropyl-4-(5-methylpyrazine-2-amido)pyrrolidin-1-yl]propanoic acid

• ChemBase ID: 831932
• Molecular Formular: C16H22N4O3
• Molecular Mass: 318.37088
• Monoisotopic Mass: 318.16919058
• SMILES: [C@H]1([C@@H](C2CC2)CN(C1)CCC(=O)O)NC(=O)c1ncc(nc1)C
• Canonical SMILES: O=C(c1ncc(nc1)C)N[C@H]1CN(C[C@@H]1C1CC1)CCC(=O)O
• InChI: InChI=1S/C16H22N4O3/c1-10-6-18-13(7-17-10)16(23)19-14-9-20(5-4-15(21)22)8-12(14)11-2-3-11/h6-7,11-12,14H,2-5,8-9H2,1H3,(H,19,23)(H,21,22)/t12-,14+/m1/s1
• InChIKey: DDBQVGQSUAQTKT-OCCSQVGLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3S,4R)-3-cyclopropyl-4-(5-methylpyrazine-2-amido)pyrrolidin-1-yl]propanoic acid
• IUPAC Traditional name: 3-[(3S,4R)-3-cyclopropyl-4-(5-methylpyrazine-2-amido)pyrrolidin-1-yl]propanoic acid
• Synonyms: 3-((3S*,4R*)-3-cyclopropyl-4-{[(5-methyl-2-pyrazinyl)carbonyl]amino}-1-pyrrolidinyl)propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0874984
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.172516
• LogD (pH = 7.4): -3.1824088
• Log P: -3.1718805
• Molar Refractivity: 83.0723 cm^3
• Polarizability: 32.19936 Å^3
• Polar Surface Area: 95.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.5
• LOG S: -1.95
• Polar Surface Area: 95.42 Å^2
• Rotatable Bonds: 6