(2R)-1-{[2-(3,4-dimethoxyphenyl)-7-methylquinolin-3-yl]methyl}pyrrolidine-2-carboxamide

• ChemBase ID: 490646
• Molecular Formular: C24H27N3O3
• Molecular Mass: 405.48948
• Monoisotopic Mass: 405.20524174
• SMILES: n1c(c(CN2[C@@H](C(=O)N)CCC2)cc2c1cc(cc2)C)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1nc2cc(C)ccc2cc1CN1CCC[C@@H]1C(=O)N
• InChI: InChI=1S/C24H27N3O3/c1-15-6-7-16-12-18(14-27-10-4-5-20(27)24(25)28)23(26-19(16)11-15)17-8-9-21(29-2)22(13-17)30-3/h6-9,11-13,20H,4-5,10,14H2,1-3H3,(H2,25,28)/t20-/m1/s1
• InChIKey: DDAYVCCBRHHILS-HXUWFJFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-1-{[2-(3,4-dimethoxyphenyl)-7-methylquinolin-3-yl]methyl}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2R)-1-{[2-(3,4-dimethoxyphenyl)-7-methylquinolin-3-yl]methyl}pyrrolidine-2-carboxamide
• Synonyms: 1-{[2-(3,4-dimethoxyphenyl)-7-methyl-3-quinolinyl]methyl}-D-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.823682
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1967251
• LogD (pH = 7.4): 2.951282
• Log P: 3.5922463
• Molar Refractivity: 116.4469 cm^3
• Polarizability: 47.788563 Å^3
• Polar Surface Area: 77.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.03
• LOG S: -3.89
• Polar Surface Area: 77.68 Å^2
• Rotatable Bonds: 6