(2S,4S)-4-amino-1-(isoquinoline-3-carbonyl)-N-methylpyrrolidine-2-carboxamide

• ChemBase ID: 361028
• Molecular Formular: C16H18N4O2
• Molecular Mass: 298.33972
• Monoisotopic Mass: 298.14297584
• SMILES: N1(C(=O)c2ncc3c(c2)cccc3)[C@H](C(=O)NC)C[C@@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1ncc2c(c1)cccc2)N
• InChI: InChI=1S/C16H18N4O2/c1-18-15(21)14-7-12(17)9-20(14)16(22)13-6-10-4-2-3-5-11(10)8-19-13/h2-6,8,12,14H,7,9,17H2,1H3,(H,18,21)/t12-,14-/m0/s1
• InChIKey: XWBQHYMTVXAYRD-JSGCOSHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-(isoquinoline-3-carbonyl)-N-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-1-(isoquinoline-3-carbonyl)-N-methylpyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-4-amino-1-(isoquinolin-3-ylcarbonyl)-N-methylpyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.297773
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.2528703
• LogD (pH = 7.4): -2.050768
• Log P: -0.313216
• Molar Refractivity: 81.9163 cm^3
• Polarizability: 32.829475 Å^3
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.4
• LOG S: -1.49
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 2