methyl 6-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}pyridine-2-carboxylate

• ChemBase ID: 817332
• Molecular Formular: C17H19N3O2
• Molecular Mass: 297.35166
• Monoisotopic Mass: 297.14772686
• SMILES: N1(C(c2ncccc2)CCC1)Cc1nc(C(=O)OC)ccc1
• Canonical SMILES: COC(=O)c1cccc(n1)CN1CCCC1c1ccccn1
• InChI: InChI=1S/C17H19N3O2/c1-22-17(21)15-8-4-6-13(19-15)12-20-11-5-9-16(20)14-7-2-3-10-18-14/h2-4,6-8,10,16H,5,9,11-12H2,1H3
• InChIKey: RRDMTSIGKHHWHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}pyridine-2-carboxylate
• IUPAC Traditional name: methyl 6-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}pyridine-2-carboxylate
• Synonyms: methyl 6-[(2-pyridin-2-ylpyrrolidin-1-yl)methyl]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5392699
• LogD (pH = 7.4): 2.1560276
• Log P: 2.1737957
• Molar Refractivity: 82.7947 cm^3
• Polarizability: 32.550907 Å^3
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.42
• LOG S: 0.53
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 5