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

• ChemBase ID: 738101
• Molecular Formular: C18H30N6O2
• Molecular Mass: 362.4698
• Monoisotopic Mass: 362.24302423
• SMILES: c1(nnn(c1)[C@@H]1C[C@H](NC1)C(=O)NC)C(NC(=O)CC1CCCC1)(C)C
• Canonical SMILES: CNC(=O)[C@H]1NC[C@@H](C1)n1nnc(c1)C(NC(=O)CC1CCCC1)(C)C
• InChI: InChI=1S/C18H30N6O2/c1-18(2,21-16(25)8-12-6-4-5-7-12)15-11-24(23-22-15)13-9-14(20-10-13)17(26)19-3/h11-14,20H,4-10H2,1-3H3,(H,19,26)(H,21,25)/t13-,14+/m1/s1
• InChIKey: WPPSCYJYFKHROO-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 3
• Log P: -0.73
• LOG S: -2.53

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.122128
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.4852827
• LogD (pH = 7.4): -1.090912
• Log P: 0.5958536
• Molar Refractivity: 108.9367 cm^3
• Polarizability: 38.23815 Å^3
• Polar Surface Area: 100.94 Å^2