(2S,4R)-4-{4-[2-(furan-2-ylformamido)propan-2-yl]-1H-1,2,3-triazol-1-yl}-N-methylpyrrolidine-2-carboxamide

• ChemBase ID: 481417
• Molecular Formular: C16H22N6O3
• Molecular Mass: 346.38428
• Monoisotopic Mass: 346.17533859
• SMILES: c1(nnn(c1)[C@@H]1C[C@H](NC1)C(=O)NC)C(NC(=O)c1occc1)(C)C
• Canonical SMILES: CNC(=O)[C@H]1NC[C@@H](C1)n1nnc(c1)C(NC(=O)c1ccco1)(C)C
• InChI: InChI=1S/C16H22N6O3/c1-16(2,19-15(24)12-5-4-6-25-12)13-9-22(21-20-13)10-7-11(18-8-10)14(23)17-3/h4-6,9-11,18H,7-8H2,1-3H3,(H,17,23)(H,19,24)/t10-,11+/m1/s1
• InChIKey: USEBUOHTIFWGGY-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-{4-[2-(furan-2-ylformamido)propan-2-yl]-1H-1,2,3-triazol-1-yl}-N-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-{4-[2-(furan-2-ylformamido)propan-2-yl]-1,2,3-triazol-1-yl}-N-methylpyrrolidine-2-carboxamide
• Synonyms: (4R)-4-{4-[1-(2-furoylamino)-1-methylethyl]-1H-1,2,3-triazol-1-yl}-N-methyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.9819145
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.4283965
• LogD (pH = 7.4): -2.034025
• Log P: -0.34726033
• Molar Refractivity: 100.8218 cm^3
• Polarizability: 34.232296 Å^3
• Polar Surface Area: 114.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -1.29
• LOG S: -1.93
• Polar Surface Area: 114.08 Å^2
• Rotatable Bonds: 5