4-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-2,8-dimethylquinoline

• ChemBase ID: 836345
• Molecular Formular: C18H22N2O2
• Molecular Mass: 298.37948
• Monoisotopic Mass: 298.16812795
• SMILES: C(=O)(c1c2c(nc(c1)C)c(ccc2)C)N1[C@@H](COC)CCC1
• Canonical SMILES: COC[C@H]1CCCN1C(=O)c1cc(C)nc2c1cccc2C
• InChI: InChI=1S/C18H22N2O2/c1-12-6-4-8-15-16(10-13(2)19-17(12)15)18(21)20-9-5-7-14(20)11-22-3/h4,6,8,10,14H,5,7,9,11H2,1-3H3/t14-/m1/s1
• InChIKey: HJPFNZWRDOMDBZ-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-2,8-dimethylquinoline
• IUPAC Traditional name: 4-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-2,8-dimethylquinoline
• Synonyms: 4-{[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]carbonyl}-2,8-dimethylquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4884918
• LogD (pH = 7.4): 2.4922256
• Log P: 2.4922736
• Molar Refractivity: 86.7385 cm^3
• Polarizability: 34.328133 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.7
• LOG S: -3.68
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 3