(2S,4S)-4-amino-1-methyl-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase ID: 466630
• Molecular Formular: C17H25N3O
• Molecular Mass: 287.3999
• Monoisotopic Mass: 287.19976244
• SMILES: N1([C@H](C(=O)NCc2cc3c(cc2)CCCC3)C[C@@H](C1)N)C
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)NCc1ccc2c(c1)CCCC2)C
• InChI: InChI=1S/C17H25N3O/c1-20-11-15(18)9-16(20)17(21)19-10-12-6-7-13-4-2-3-5-14(13)8-12/h6-8,15-16H,2-5,9-11,18H2,1H3,(H,19,21)/t15-,16-/m0/s1
• InChIKey: IJYXWDMZLYQVQZ-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-methyl-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-1-methyl-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)pyrrolidine-2-carboxamide
• Synonyms: (4S)-4-amino-1-methyl-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.664615
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5862086
• LogD (pH = 7.4): -0.32254547
• Log P: 1.6247879
• Molar Refractivity: 85.1481 cm^3
• Polarizability: 33.236305 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.67
• LOG S: -2.72
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 3