N'1-{1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}cyclopropane-1,1-dicarboxamide

• ChemBase ID: 430117
• Molecular Formular: C17H20ClN3O3
• Molecular Mass: 349.812
• Monoisotopic Mass: 349.1193192
• SMILES: C1(C(=O)NC2CC(=O)N(C2)CCc2cc(Cl)ccc2)(CC1)C(=O)N
• Canonical SMILES: Clc1cccc(c1)CCN1CC(CC1=O)NC(=O)C1(CC1)C(=O)N
• InChI: InChI=1S/C17H20ClN3O3/c18-12-3-1-2-11(8-12)4-7-21-10-13(9-14(21)22)20-16(24)17(5-6-17)15(19)23/h1-3,8,13H,4-7,9-10H2,(H2,19,23)(H,20,24)
• InChIKey: CZKOLFHBLJMRDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'1-{1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}cyclopropane-1,1-dicarboxamide
• IUPAC Traditional name: N'1-{1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}cyclopropane-1,1-dicarboxamide
• Synonyms: N~1~-{1-[2-(3-chlorophenyl)ethyl]-5-oxo-3-pyrrolidinyl}-1,1-cyclopropanedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.460728
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7747749
• LogD (pH = 7.4): 0.7747749
• Log P: 0.7747749
• Molar Refractivity: 89.0754 cm^3
• Polarizability: 34.68901 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.82
• LOG S: -2.15
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 6