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

• ChemBase ID: 637012
• Molecular Formular: C20H27N5O2
• Molecular Mass: 369.46068
• Monoisotopic Mass: 369.21647513
• SMILES: n1n(cc(n1)c1ccc(CN2CCCCCC2)cc1)[C@H]1C[C@H](NC1)C(=O)O
• Canonical SMILES: OC(=O)[C@H]1NC[C@H](C1)n1nnc(c1)c1ccc(cc1)CN1CCCCCC1
• InChI: InChI=1S/C20H27N5O2/c26-20(27)18-11-17(12-21-18)25-14-19(22-23-25)16-7-5-15(6-8-16)13-24-9-3-1-2-4-10-24/h5-8,14,17-18,21H,1-4,9-13H2,(H,26,27)/t17-,18-/m0/s1
• InChIKey: IDEZWOPNJYISHX-ROUUACIJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.5321454
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.335488
• LogD (pH = 7.4): -2.2138937
• Log P: -0.18411858
• Molar Refractivity: 114.4892 cm^3
• Polarizability: 41.412342 Å^3
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.65
• LOG S: -5.37
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 5