(2S,4S)-4-amino-1-{2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetyl}pyrrolidine-2-carboxylic acid

• ChemBase ID: 498932
• Molecular Formular: C15H22N6O3
• Molecular Mass: 334.37358
• Monoisotopic Mass: 334.17533859
• SMILES: N1(C(=O)CN2CCN(c3ncccn3)CC2)[C@H](C(=O)O)C[C@@H](C1)N
• Canonical SMILES: N[C@H]1C[C@H](N(C1)C(=O)CN1CCN(CC1)c1ncccn1)C(=O)O
• InChI: InChI=1S/C15H22N6O3/c16-11-8-12(14(23)24)21(9-11)13(22)10-19-4-6-20(7-5-19)15-17-2-1-3-18-15/h1-3,11-12H,4-10,16H2,(H,23,24)/t11-,12-/m0/s1
• InChIKey: SDOHRVVPWCZTQJ-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-{2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetyl}pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4S)-4-amino-1-{2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetyl}pyrrolidine-2-carboxylic acid
• Synonyms: (4S)-4-amino-1-[(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]-L-proline

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.31708
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -4.2463593
• LogD (pH = 7.4): -3.6407714
• Log P: -3.6404147
• Molar Refractivity: 87.1935 cm^3
• Polarizability: 33.33471 Å^3
• Polar Surface Area: 115.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.3
• LOG S: -2.69
• Polar Surface Area: 115.89 Å^2
• Rotatable Bonds: 4