(2S,4S)-4-(4-{4-[(4-methylpiperazin-1-yl)methyl]phenyl}-1H-1,2,3-triazol-1-yl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 857206
• Molecular Formular: C19H26N6O2
• Molecular Mass: 370.44874
• Monoisotopic Mass: 370.2117241
• SMILES: n1n(cc(n1)c1ccc(CN2CCN(CC2)C)cc1)[C@H]1C[C@H](NC1)C(=O)O
• Canonical SMILES: CN1CCN(CC1)Cc1ccc(cc1)c1nnn(c1)[C@@H]1CN[C@@H](C1)C(=O)O
• InChI: InChI=1S/C19H26N6O2/c1-23-6-8-24(9-7-23)12-14-2-4-15(5-3-14)18-13-25(22-21-18)16-10-17(19(26)27)20-11-16/h2-5,13,16-17,20H,6-12H2,1H3,(H,26,27)/t16-,17-/m0/s1
• InChIKey: SHUUQCQOPHFFSH-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-(4-{4-[(4-methylpiperazin-1-yl)methyl]phenyl}-1H-1,2,3-triazol-1-yl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4S)-4-(4-{4-[(4-methylpiperazin-1-yl)methyl]phenyl}-1,2,3-triazol-1-yl)pyrrolidine-2-carboxylic acid
• Synonyms: (4S)-4-(4-{4-[(4-methylpiperazin-1-yl)methyl]phenyl}-1H-1,2,3-triazol-1-yl)-L-proline

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.511519
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -4.2229667
• LogD (pH = 7.4): -2.4690044
• Log P: -1.4821835
• Molar Refractivity: 113.7963 cm^3
• Polarizability: 41.096474 Å^3
• Polar Surface Area: 86.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.75
• LOG S: -3.33
• Polar Surface Area: 86.52 Å^2
• Rotatable Bonds: 5