(2S,4S)-4-cyclobutaneamido-1-methyl-N-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase ID: 748425
• Molecular Formular: C22H27N3O2
• Molecular Mass: 365.46868
• Monoisotopic Mass: 365.21032712
• SMILES: N1([C@H](C(=O)NCc2c3c(ccc2)cccc3)C[C@H](NC(=O)C2CCC2)C1)C
• Canonical SMILES: CN1C[C@H](C[C@H]1C(=O)NCc1cccc2c1cccc2)NC(=O)C1CCC1
• InChI: InChI=1S/C22H27N3O2/c1-25-14-18(24-21(26)16-8-5-9-16)12-20(25)22(27)23-13-17-10-4-7-15-6-2-3-11-19(15)17/h2-4,6-7,10-11,16,18,20H,5,8-9,12-14H2,1H3,(H,23,27)(H,24,26)/t18-,20-/m0/s1
• InChIKey: CHRORFSXJVOFGY-ICSRJNTNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-cyclobutaneamido-1-methyl-N-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-cyclobutaneamido-1-methyl-N-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-4-[(cyclobutylcarbonyl)amino]-1-methyl-N-(1-naphthylmethyl)pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.287722
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9267352
• LogD (pH = 7.4): 2.116117
• Log P: 2.205222
• Molar Refractivity: 105.5601 cm^3
• Polarizability: 42.43082 Å^3
• Polar Surface Area: 61.44 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: 1.76
• LOG S: -3.37
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5