6-[(3S)-3-hydroxypyrrolidin-1-yl]-N-methyl-N-(quinolin-2-ylmethyl)pyridine-3-carboxamide

• ChemBase ID: 818288
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: N1(c2ncc(C(=O)N(Cc3nc4c(cc3)cccc4)C)cc2)C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)c1ccc(cn1)C(=O)N(Cc1ccc2c(n1)cccc2)C
• InChI: InChI=1S/C21H22N4O2/c1-24(13-17-8-6-15-4-2-3-5-19(15)23-17)21(27)16-7-9-20(22-12-16)25-11-10-18(26)14-25/h2-9,12,18,26H,10-11,13-14H2,1H3/t18-/m0/s1
• InChIKey: FWRJTDHXPWCDIZ-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(3S)-3-hydroxypyrrolidin-1-yl]-N-methyl-N-(quinolin-2-ylmethyl)pyridine-3-carboxamide
• IUPAC Traditional name: 6-[(3S)-3-hydroxypyrrolidin-1-yl]-N-methyl-N-(quinolin-2-ylmethyl)pyridine-3-carboxamide
• Synonyms: 6-[(3S)-3-hydroxy-1-pyrrolidinyl]-N-methyl-N-(2-quinolinylmethyl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.829908
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8906171
• LogD (pH = 7.4): 1.9765574
• Log P: 1.9777668
• Molar Refractivity: 104.3856 cm^3
• Polarizability: 40.548588 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.48
• LOG S: -4.71
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 4