(2S)-2-(methoxymethyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrrolidine-1-carboxamide

• ChemBase ID: 705882
• Molecular Formular: C17H24N2O2
• Molecular Mass: 288.38466
• Monoisotopic Mass: 288.18377802
• SMILES: C(=O)(N1[C@H](COC)CCC1)Nc1c2c(ccc1)CCCC2
• Canonical SMILES: COC[C@@H]1CCCN1C(=O)Nc1cccc2c1CCCC2
• InChI: InChI=1S/C17H24N2O2/c1-21-12-14-8-5-11-19(14)17(20)18-16-10-4-7-13-6-2-3-9-15(13)16/h4,7,10,14H,2-3,5-6,8-9,11-12H2,1H3,(H,18,20)/t14-/m0/s1
• InChIKey: LQLGZOGGLNDYPE-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(methoxymethyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: (2S)-2-(methoxymethyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrrolidine-1-carboxamide
• Synonyms: (2S)-2-(methoxymethyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.479131
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.195606
• LogD (pH = 7.4): 3.1956058
• Log P: 3.195606
• Molar Refractivity: 85.128 cm^3
• Polarizability: 31.994726 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.63
• LOG S: -3.55
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3