(2S,4S)-4-(3-chlorobenzamido)-N-(furan-3-ylmethyl)-N,1-dimethylpyrrolidine-2-carboxamide

• ChemBase ID: 361980
• Molecular Formular: C19H22ClN3O3
• Molecular Mass: 375.84928
• Monoisotopic Mass: 375.13496926
• SMILES: C(=O)([C@H]1N(C[C@@H](NC(=O)c2cc(Cl)ccc2)C1)C)N(Cc1cocc1)C
• Canonical SMILES: CN1C[C@H](C[C@H]1C(=O)N(Cc1cocc1)C)NC(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C19H22ClN3O3/c1-22-11-16(21-18(24)14-4-3-5-15(20)8-14)9-17(22)19(25)23(2)10-13-6-7-26-12-13/h3-8,12,16-17H,9-11H2,1-2H3,(H,21,24)/t16-,17-/m0/s1
• InChIKey: PIVINDVGZNUTES-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-(3-chlorobenzamido)-N-(furan-3-ylmethyl)-N,1-dimethylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-(3-chlorobenzamido)-N-(furan-3-ylmethyl)-N,1-dimethylpyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-4-[(3-chlorobenzoyl)amino]-N-(3-furylmethyl)-N,1-dimethylpyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.650891
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.70513076
• LogD (pH = 7.4): 1.7529958
• Log P: 1.813521
• Molar Refractivity: 99.9951 cm^3
• Polarizability: 38.261032 Å^3
• Polar Surface Area: 65.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.57
• LOG S: -3.28
• Polar Surface Area: 65.79 Å^2
• Rotatable Bonds: 5