(2S)-2-(methoxymethyl)-N-{4-[2-(pyridin-2-yl)ethyl]phenyl}pyrrolidine-1-carboxamide

• ChemBase ID: 562455
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: C(=O)(N1[C@H](COC)CCC1)Nc1ccc(CCc2ncccc2)cc1
• Canonical SMILES: COC[C@@H]1CCCN1C(=O)Nc1ccc(cc1)CCc1ccccn1
• InChI: InChI=1S/C20H25N3O2/c1-25-15-19-6-4-14-23(19)20(24)22-18-11-8-16(9-12-18)7-10-17-5-2-3-13-21-17/h2-3,5,8-9,11-13,19H,4,6-7,10,14-15H2,1H3,(H,22,24)/t19-/m0/s1
• InChIKey: XSNBXZSUCNORFL-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(methoxymethyl)-N-{4-[2-(pyridin-2-yl)ethyl]phenyl}pyrrolidine-1-carboxamide
• IUPAC Traditional name: (2S)-2-(methoxymethyl)-N-{4-[2-(pyridin-2-yl)ethyl]phenyl}pyrrolidine-1-carboxamide
• Synonyms: (2S)-2-(methoxymethyl)-N-[4-(2-pyridin-2-ylethyl)phenyl]pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.682819
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6084256
• LogD (pH = 7.4): 2.9295876
• Log P: 2.9359581
• Molar Refractivity: 99.4033 cm^3
• Polarizability: 37.736767 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: 3
• H Donor: 1
• Log P: 1.93
• LOG S: -2.02
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6