(2S,4S)-4-(4-{2-[(dimethylamino)methyl]phenoxymethyl}-1H-1,2,3-triazol-1-yl)-N-methylpyrrolidine-2-carboxamide

• ChemBase ID: 498561
• Molecular Formular: C18H26N6O2
• Molecular Mass: 358.43804
• Monoisotopic Mass: 358.2117241
• SMILES: n1n(cc(n1)COc1c(CN(C)C)cccc1)[C@H]1C[C@H](NC1)C(=O)NC
• Canonical SMILES: CNC(=O)[C@H]1NC[C@H](C1)n1nnc(c1)COc1ccccc1CN(C)C
• InChI: InChI=1S/C18H26N6O2/c1-19-18(25)16-8-15(9-20-16)24-11-14(21-22-24)12-26-17-7-5-4-6-13(17)10-23(2)3/h4-7,11,15-16,20H,8-10,12H2,1-3H3,(H,19,25)/t15-,16-/m0/s1
• InChIKey: BJNIWMDENGIWKO-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-(4-{2-[(dimethylamino)methyl]phenoxymethyl}-1H-1,2,3-triazol-1-yl)-N-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-(4-{2-[(dimethylamino)methyl]phenoxymethyl}-1,2,3-triazol-1-yl)-N-methylpyrrolidine-2-carboxamide
• Synonyms: (4S)-4-[4-({2-[(dimethylamino)methyl]phenoxy}methyl)-1H-1,2,3-triazol-1-yl]-N-methyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.859312
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -5.3406096
• LogD (pH = 7.4): -2.172557
• Log P: 0.30037203
• Molar Refractivity: 110.2545 cm^3
• Polarizability: 38.478497 Å^3
• Polar Surface Area: 84.31 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.64
• LOG S: -2.58
• Polar Surface Area: 84.31 Å^2
• Rotatable Bonds: 7