N-[(3R,4S)-1-[(5-chloro-2,4-dimethoxyphenyl)methyl]-4-cyclopropylpyrrolidin-3-yl]acetamide

• ChemBase ID: 866294
• Molecular Formular: C18H25ClN2O3
• Molecular Mass: 352.8557
• Monoisotopic Mass: 352.15537035
• SMILES: N1(Cc2c(cc(c(c2)Cl)OC)OC)C[C@@H]([C@@H](NC(=O)C)C1)C1CC1
• Canonical SMILES: COc1cc(OC)c(cc1CN1C[C@@H]([C@H](C1)NC(=O)C)C1CC1)Cl
• InChI: InChI=1S/C18H25ClN2O3/c1-11(22)20-16-10-21(9-14(16)12-4-5-12)8-13-6-15(19)18(24-3)7-17(13)23-2/h6-7,12,14,16H,4-5,8-10H2,1-3H3,(H,20,22)/t14-,16+/m1/s1
• InChIKey: WIZBEURZOBCAEW-ZBFHGGJFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-[(5-chloro-2,4-dimethoxyphenyl)methyl]-4-cyclopropylpyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3R,4S)-1-[(5-chloro-2,4-dimethoxyphenyl)methyl]-4-cyclopropylpyrrolidin-3-yl]acetamide
• Synonyms: N-[(3R*,4S*)-1-(5-chloro-2,4-dimethoxybenzyl)-4-cyclopropyl-3-pyrrolidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.608537
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.111952916
• LogD (pH = 7.4): 1.6620115
• Log P: 1.9205948
• Molar Refractivity: 94.0559 cm^3
• Polarizability: 36.95343 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.85
• LOG S: -3.35
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6