(2S,4S)-4-(4-{[(cycloheptylcarbamoyl)amino]methyl}-1H-1,2,3-triazol-1-yl)-N-ethylpyrrolidine-2-carboxamide

• ChemBase ID: 722223
• Molecular Formular: C18H31N7O2
• Molecular Mass: 377.48444
• Monoisotopic Mass: 377.25392327
• SMILES: n1n(cc(n1)CNC(=O)NC1CCCCCC1)[C@H]1C[C@H](NC1)C(=O)NCC
• Canonical SMILES: CCNC(=O)[C@H]1NC[C@H](C1)n1nnc(c1)CNC(=O)NC1CCCCCC1
• InChI: InChI=1S/C18H31N7O2/c1-2-19-17(26)16-9-15(11-20-16)25-12-14(23-24-25)10-21-18(27)22-13-7-5-3-4-6-8-13/h12-13,15-16,20H,2-11H2,1H3,(H,19,26)(H2,21,22,27)/t15-,16-/m0/s1
• InChIKey: YCSZGLDKWUDGQI-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-(4-{[(cycloheptylcarbamoyl)amino]methyl}-1H-1,2,3-triazol-1-yl)-N-ethylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-(4-{[(cycloheptylcarbamoyl)amino]methyl}-1,2,3-triazol-1-yl)-N-ethylpyrrolidine-2-carboxamide
• Synonyms: (4S)-4-[4-({[(cycloheptylamino)carbonyl]amino}methyl)-1H-1,2,3-triazol-1-yl]-N-ethyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.498078
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -2.8541691
• LogD (pH = 7.4): -1.4610448
• Log P: 0.22756614
• Molar Refractivity: 112.4904 cm^3
• Polarizability: 39.38923 Å^3
• Polar Surface Area: 112.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: -0.28
• LOG S: -3.02
• Polar Surface Area: 112.97 Å^2
• Rotatable Bonds: 6