methyl (2S,4R)-4-(isoquinoline-5-amido)-1-methylpyrrolidine-2-carboxylate

• ChemBase ID: 336569
• Molecular Formular: C17H19N3O3
• Molecular Mass: 313.35106
• Monoisotopic Mass: 313.14264148
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2c3c(cncc3)ccc2)C1)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C)NC(=O)c1cccc2c1ccnc2
• InChI: InChI=1S/C17H19N3O3/c1-20-10-12(8-15(20)17(22)23-2)19-16(21)14-5-3-4-11-9-18-7-6-13(11)14/h3-7,9,12,15H,8,10H2,1-2H3,(H,19,21)/t12-,15+/m1/s1
• InChIKey: LLHXPDKFSWQEDG-DOMZBBRYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4R)-4-(isoquinoline-5-amido)-1-methylpyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4R)-4-(isoquinoline-5-amido)-1-methylpyrrolidine-2-carboxylate
• Synonyms: methyl (2S,4R)-4-[(isoquinolin-5-ylcarbonyl)amino]-1-methylpyrrolidine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.4396715
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.032912884
• LogD (pH = 7.4): 0.60704136
• Log P: 0.62204653
• Molar Refractivity: 85.5111 cm^3
• Polarizability: 34.223133 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.47
• LOG S: -2.74
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 4