N'1-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]cyclopropane-1,1-dicarboxamide

• ChemBase ID: 692139
• Molecular Formular: C20H21N3O3
• Molecular Mass: 351.39904
• Monoisotopic Mass: 351.15829155
• SMILES: C1(C(=O)NC2CC(=O)N(Cc3c4c(ccc3)cccc4)C2)(CC1)C(=O)N
• Canonical SMILES: O=C1CC(CN1Cc1cccc2c1cccc2)NC(=O)C1(CC1)C(=O)N
• InChI: InChI=1S/C20H21N3O3/c21-18(25)20(8-9-20)19(26)22-15-10-17(24)23(12-15)11-14-6-3-5-13-4-1-2-7-16(13)14/h1-7,15H,8-12H2,(H2,21,25)(H,22,26)
• InChIKey: SKOUUKHPUNMADB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'1-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]cyclopropane-1,1-dicarboxamide
• IUPAC Traditional name: N'1-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]cyclopropane-1,1-dicarboxamide
• Synonyms: N~1~-[1-(1-naphthylmethyl)-5-oxo-3-pyrrolidinyl]-1,1-cyclopropanedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.196847
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8715458
• LogD (pH = 7.4): 0.8715458
• Log P: 0.8715458
• Molar Refractivity: 95.9658 cm^3
• Polarizability: 38.407063 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.86
• LOG S: -1.96
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 5