(2S,4S)-4-amino-N-methyl-1-(naphthalene-1-carbonyl)pyrrolidine-2-carboxamide

• ChemBase ID: 657153
• Molecular Formular: C17H19N3O2
• Molecular Mass: 297.35166
• Monoisotopic Mass: 297.14772686
• SMILES: N1(C(=O)c2c3c(ccc2)cccc3)[C@H](C(=O)NC)C[C@@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1cccc2c1cccc2)N
• InChI: InChI=1S/C17H19N3O2/c1-19-16(21)15-9-12(18)10-20(15)17(22)14-8-4-6-11-5-2-3-7-13(11)14/h2-8,12,15H,9-10,18H2,1H3,(H,19,21)/t12-,15-/m0/s1
• InChIKey: DESMYCCAECZHGE-WFASDCNBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-N-methyl-1-(naphthalene-1-carbonyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-N-methyl-1-(naphthalene-1-carbonyl)pyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-4-amino-N-methyl-1-(1-naphthoyl)pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.616548
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.4210348
• LogD (pH = 7.4): -1.218972
• Log P: 0.5186061
• Molar Refractivity: 84.4452 cm^3
• Polarizability: 33.72681 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.8
• LOG S: -2.05
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 2