(2R)-2-amino-3-(4-chlorophenyl)-N-methyl-N-(quinolin-5-ylmethyl)propanamide

• ChemBase ID: 363793
• Molecular Formular: C20H20ClN3O
• Molecular Mass: 353.8453
• Monoisotopic Mass: 353.12948996
• SMILES: C(=O)(N(Cc1c2c(nccc2)ccc1)C)[C@@H](Cc1ccc(Cl)cc1)N
• Canonical SMILES: Clc1ccc(cc1)C[C@H](C(=O)N(Cc1cccc2c1cccn2)C)N
• InChI: InChI=1S/C20H20ClN3O/c1-24(13-15-4-2-6-19-17(15)5-3-11-23-19)20(25)18(22)12-14-7-9-16(21)10-8-14/h2-11,18H,12-13,22H2,1H3/t18-/m1/s1
• InChIKey: IOKIZPSLSXZHCQ-GOSISDBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-3-(4-chlorophenyl)-N-methyl-N-(quinolin-5-ylmethyl)propanamide
• IUPAC Traditional name: (2R)-2-amino-3-(4-chlorophenyl)-N-methyl-N-(quinolin-5-ylmethyl)propanamide
• Synonyms: 4-chloro-N-methyl-N-(5-quinolinylmethyl)-D-phenylalaninamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8015039
• LogD (pH = 7.4): 2.513554
• Log P: 3.204197
• Molar Refractivity: 100.0706 cm^3
• Polarizability: 40.35573 Å^3
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.03
• LOG S: -4.37
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 5