N-[(3S,4R)-1-[3-(hydroxymethyl)-8-methylquinolin-2-yl]-4-(propan-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 712738
• Molecular Formular: C20H27N3O2
• Molecular Mass: 341.44728
• Monoisotopic Mass: 341.21032712
• SMILES: N1(c2nc3c(cc2CO)cccc3C)C[C@H]([C@@H](C1)NC(=O)C)C(C)C
• Canonical SMILES: OCc1cc2cccc(c2nc1N1C[C@H]([C@@H](C1)NC(=O)C)C(C)C)C
• InChI: InChI=1S/C20H27N3O2/c1-12(2)17-9-23(10-18(17)21-14(4)25)20-16(11-24)8-15-7-5-6-13(3)19(15)22-20/h5-8,12,17-18,24H,9-11H2,1-4H3,(H,21,25)/t17-,18+/m0/s1
• InChIKey: LDJJBBAWCYMPOO-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-[3-(hydroxymethyl)-8-methylquinolin-2-yl]-4-(propan-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-[3-(hydroxymethyl)-8-methylquinolin-2-yl]-4-isopropylpyrrolidin-3-yl]acetamide
• Synonyms: N-{(3S*,4R*)-1-[3-(hydroxymethyl)-8-methyl-2-quinolinyl]-4-isopropyl-3-pyrrolidinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.65327
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5054138
• LogD (pH = 7.4): 2.756053
• Log P: 2.7604494
• Molar Refractivity: 100.1047 cm^3
• Polarizability: 39.357933 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.36
• LOG S: -2.85
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 4