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

• ChemBase ID: 464764
• Molecular Formular: C18H31N7O2
• Molecular Mass: 377.48444
• Monoisotopic Mass: 377.25392327
• SMILES: n1n(cc(n1)CN(C(=O)N1CCCC1)C)[C@H]1C[C@@H](C(=O)N(CC)CC)NC1
• Canonical SMILES: CCN(C(=O)[C@H]1NC[C@H](C1)n1nnc(c1)CN(C(=O)N1CCCC1)C)CC
• InChI: InChI=1S/C18H31N7O2/c1-4-23(5-2)17(26)16-10-15(11-19-16)25-13-14(20-21-25)12-22(3)18(27)24-8-6-7-9-24/h13,15-16,19H,4-12H2,1-3H3/t15-,16-/m0/s1
• InChIKey: GYHXHXDRZBZHEN-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-N,N-diethyl-4-(4-{[methyl(pyrrolidine-1-carbonyl)amino]methyl}-1H-1,2,3-triazol-1-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-N,N-diethyl-4-(4-{[methyl(pyrrolidine-1-carbonyl)amino]methyl}-1,2,3-triazol-1-yl)pyrrolidine-2-carboxamide
• Synonyms: (4S)-N,N-diethyl-4-(4-{[methyl(pyrrolidin-1-ylcarbonyl)amino]methyl}-1H-1,2,3-triazol-1-yl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.6757977
• LogD (pH = 7.4): -2.3075972
• Log P: -0.58263946
• Molar Refractivity: 113.8549 cm^3
• Polarizability: 39.389206 Å^3
• Polar Surface Area: 86.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.42
• LOG S: -2.9
• Polar Surface Area: 86.6 Å^2
• Rotatable Bonds: 6