(2S,4R)-4-[4-(2-aminopropan-2-yl)-1H-1,2,3-triazol-1-yl]-N,N-diethylpyrrolidine-2-carboxamide

• ChemBase ID: 642600
• Molecular Formular: C14H26N6O
• Molecular Mass: 294.39584
• Monoisotopic Mass: 294.21680948
• SMILES: n1n(cc(n1)C(N)(C)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)C(N)(C)C)CC
• InChI: InChI=1S/C14H26N6O/c1-5-19(6-2)13(21)11-7-10(8-16-11)20-9-12(17-18-20)14(3,4)15/h9-11,16H,5-8,15H2,1-4H3/t10-,11+/m1/s1
• InChIKey: XZSUXHQGGBFQPW-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-[4-(2-aminopropan-2-yl)-1H-1,2,3-triazol-1-yl]-N,N-diethylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-[4-(2-aminopropan-2-yl)-1,2,3-triazol-1-yl]-N,N-diethylpyrrolidine-2-carboxamide
• Synonyms: (4R)-4-[4-(1-amino-1-methylethyl)-1H-1,2,3-triazol-1-yl]-N,N-diethyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -6.0519476
• LogD (pH = 7.4): -3.20072
• Log P: -0.14323604
• Molar Refractivity: 92.7105 cm^3
• Polarizability: 31.896057 Å^3
• Polar Surface Area: 89.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.04
• LOG S: -1.77
• Polar Surface Area: 89.07 Å^2
• Rotatable Bonds: 5