(2S,4S)-1-methyl-4-(2-methylbenzamido)-N,N-bis(prop-2-en-1-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 744853
• Molecular Formular: C20H27N3O2
• Molecular Mass: 341.44728
• Monoisotopic Mass: 341.21032712
• SMILES: [C@@H]1(N(C[C@@H](NC(=O)c2c(C)cccc2)C1)C)C(=O)N(CC=C)CC=C
• Canonical SMILES: C=CCN(C(=O)[C@@H]1C[C@@H](CN1C)NC(=O)c1ccccc1C)CC=C
• InChI: InChI=1S/C20H27N3O2/c1-5-11-23(12-6-2)20(25)18-13-16(14-22(18)4)21-19(24)17-10-8-7-9-15(17)3/h5-10,16,18H,1-2,11-14H2,3-4H3,(H,21,24)/t16-,18-/m0/s1
• InChIKey: WBSCPHIJLWCLAU-WMZOPIPTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-1-methyl-4-(2-methylbenzamido)-N,N-bis(prop-2-en-1-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-1-methyl-4-(2-methylbenzamido)-N,N-bis(prop-2-en-1-yl)pyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-N,N-diallyl-1-methyl-4-[(2-methylbenzoyl)amino]pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.407864
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8487325
• LogD (pH = 7.4): 2.185909
• Log P: 2.3206787
• Molar Refractivity: 101.4309 cm^3
• Polarizability: 38.5484 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.06
• LOG S: -3.45
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 7