(2S,4R)-N-methyl-4-[(naphthalen-1-ylmethyl)amino]-1-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 841701
• Molecular Formular: C20H27N3O
• Molecular Mass: 325.44788
• Monoisotopic Mass: 325.2154125
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NCc1c2c(ccc1)cccc2)C(C)C
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(C)C)NCc1cccc2c1cccc2
• InChI: InChI=1S/C20H27N3O/c1-14(2)23-13-17(11-19(23)20(24)21-3)22-12-16-9-6-8-15-7-4-5-10-18(15)16/h4-10,14,17,19,22H,11-13H2,1-3H3,(H,21,24)/t17-,19+/m1/s1
• InChIKey: YTLGELDKBLFFKE-MJGOQNOKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-N-methyl-4-[(naphthalen-1-ylmethyl)amino]-1-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-1-isopropyl-N-methyl-4-[(naphthalen-1-ylmethyl)amino]pyrrolidine-2-carboxamide
• Synonyms: (4R)-1-isopropyl-N-methyl-4-[(1-naphthylmethyl)amino]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.911016
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1336421
• LogD (pH = 7.4): 0.24352121
• Log P: 2.3679738
• Molar Refractivity: 98.0581 cm^3
• Polarizability: 39.85127 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.0
• LOG S: -1.84
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 4