(2R)-N-[(2-methoxyphenyl)methyl]-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase ID: 430174
• Molecular Formular: C19H23N3O2
• Molecular Mass: 325.40482
• Monoisotopic Mass: 325.17902699
• SMILES: N(C(=O)[C@@H]1NCCC1)(Cc1c(OC)cccc1)Cc1ccncc1
• Canonical SMILES: COc1ccccc1CN(C(=O)[C@H]1CCCN1)Cc1ccncc1
• InChI: InChI=1S/C19H23N3O2/c1-24-18-7-3-2-5-16(18)14-22(13-15-8-11-20-12-9-15)19(23)17-6-4-10-21-17/h2-3,5,7-9,11-12,17,21H,4,6,10,13-14H2,1H3/t17-/m1/s1
• InChIKey: WLYXQXSZTMLHFS-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-N-[(2-methoxyphenyl)methyl]-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2R)-N-[(2-methoxyphenyl)methyl]-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
• Synonyms: N-(2-methoxybenzyl)-N-(pyridin-4-ylmethyl)-D-prolinamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6996248
• LogD (pH = 7.4): -0.7421835
• Log P: 1.6168706
• Molar Refractivity: 93.2114 cm^3
• Polarizability: 36.43206 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.01
• LOG S: -1.14
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6