8-chloro-N-[(2R)-pyrrolidin-2-ylmethyl]quinoline-2-carboxamide

• ChemBase ID: 688567
• Molecular Formular: C15H16ClN3O
• Molecular Mass: 289.76004
• Monoisotopic Mass: 289.09818983
• SMILES: n1c2c(Cl)cccc2ccc1C(=O)NC[C@@H]1NCCC1
• Canonical SMILES: O=C(c1ccc2c(n1)c(Cl)ccc2)NC[C@H]1CCCN1
• InChI: InChI=1S/C15H16ClN3O/c16-12-5-1-3-10-6-7-13(19-14(10)12)15(20)18-9-11-4-2-8-17-11/h1,3,5-7,11,17H,2,4,8-9H2,(H,18,20)/t11-/m1/s1
• InChIKey: YHHPZCIENBVQKJ-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-N-[(2R)-pyrrolidin-2-ylmethyl]quinoline-2-carboxamide
• IUPAC Traditional name: 8-chloro-N-[(2R)-pyrrolidin-2-ylmethyl]quinoline-2-carboxamide
• Synonyms: 8-chloro-N-[(2R)-pyrrolidin-2-ylmethyl]quinoline-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.947947
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.9392395
• LogD (pH = 7.4): -0.6035844
• Log P: 2.296273
• Molar Refractivity: 78.3228 cm^3
• Polarizability: 31.67295 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.43
• LOG S: -2.54
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 3