(2S,4S)-4-cyclobutaneamido-N-[(3,4-dimethoxyphenyl)methyl]-1-methylpyrrolidine-2-carboxamide

• ChemBase ID: 794393
• Molecular Formular: C20H29N3O4
• Molecular Mass: 375.46196
• Monoisotopic Mass: 375.21580642
• SMILES: N1([C@H](C(=O)NCc2cc(c(cc2)OC)OC)C[C@H](NC(=O)C2CCC2)C1)C
• Canonical SMILES: COc1cc(CNC(=O)[C@@H]2C[C@@H](CN2C)NC(=O)C2CCC2)ccc1OC
• InChI: InChI=1S/C20H29N3O4/c1-23-12-15(22-19(24)14-5-4-6-14)10-16(23)20(25)21-11-13-7-8-17(26-2)18(9-13)27-3/h7-9,14-16H,4-6,10-12H2,1-3H3,(H,21,25)(H,22,24)/t15-,16-/m0/s1
• InChIKey: AAMWPQJVXLFFBD-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-cyclobutaneamido-N-[(3,4-dimethoxyphenyl)methyl]-1-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-cyclobutaneamido-N-[(3,4-dimethoxyphenyl)methyl]-1-methylpyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-4-[(cyclobutylcarbonyl)amino]-N-(3,4-dimethoxybenzyl)-1-methylpyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.859477
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.28568506
• LogD (pH = 7.4): 0.8279841
• Log P: 0.90040267
• Molar Refractivity: 102.0363 cm^3
• Polarizability: 39.96478 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.27
• LOG S: -3.48
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 7